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/H184-d9f431d7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H184-d9f431d7/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _ACACCAUUGCACUCCACCUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: ACACCAUUGCACUCCACCUUG 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/H184-d9f431d7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H184-d9f431d7/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _ACACCAUUGCACUCCACCUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: ACACCAUUGCACUCCACCUUG 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/H184-d9f431d7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H184-d9f431d7/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _ACACCAUUGCACUCCACCUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: ACACCAUUGCACUCCACCUUG 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/H184-d9f431d7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H184-d9f431d7/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _ACACCAUUGCACUCCACCUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: ACACCAUUGCACUCCACCUUG 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/H184-d9f431d7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H184-d9f431d7/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _ACACCAUUGCACUCCACCUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: ACACCAUUGCACUCCACCUUG 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/H184-d9f431d7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H184-d9f431d7/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _ACACCAUUGCACUCCACCUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: ACACCAUUGCACUCCACCUUG 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/H184-d9f431d7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H184-d9f431d7/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _ACACCAUUGCACUCCACCUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: ACACCAUUGCACUCCACCUUG 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/H184-d9f431d7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H184-d9f431d7/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _ACACCAUUGCACUCCACCUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: ACACCAUUGCACUCCACCUUG 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/H184-d9f431d7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H184-d9f431d7/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _ACACCAUUGCACUCCACCUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: ACACCAUUGCACUCCACCUUG 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/H184-d9f431d7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H184-d9f431d7/inputs/seq.fa: 2 curr_seq: _CAAGGUGGAGUGCAAUGGUGU_ curr_seq: _ACACCAUUGCACUCCACCUUG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CAAGGUGGAGUGCAAUGGUGU chainId: B, chainSeq: ACACCAUUGCACUCCACCUUG 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: 657.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548156 (E_RNA) where: Base-Base interactions energy: -4.001 where: short stacking energy: -4.001 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: 759.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 657.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548156 (E_RNA) where: Base-Base interactions energy: -4.001 where: short stacking energy: -4.001 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: 759.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.724 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 657.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548156 (E_RNA) where: Base-Base interactions energy: -4.001 where: short stacking energy: -4.001 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: 759.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.724 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 657.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548156 (E_RNA) where: Base-Base interactions energy: -4.001 where: short stacking energy: -4.001 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: 759.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.724 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 657.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548156 (E_RNA) where: Base-Base interactions energy: -4.001 where: short stacking energy: -4.001 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: 759.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 657.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548156 (E_RNA) where: Base-Base interactions energy: -4.001 where: short stacking energy: -4.001 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: 759.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.724 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 657.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548156 (E_RNA) where: Base-Base interactions energy: -4.001 where: short stacking energy: -4.001 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: 759.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.724 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 657.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548156 (E_RNA) where: Base-Base interactions energy: -4.001 where: short stacking energy: -4.001 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: 759.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.724 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 657.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548156 (E_RNA) where: Base-Base interactions energy: -4.001 where: short stacking energy: -4.001 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: 759.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.724 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 657.867942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 657.867942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.548156 (E_RNA) where: Base-Base interactions energy: -4.001 where: short stacking energy: -4.001 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: 759.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 66.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -345.904311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.904311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.966636 (E_RNA) where: Base-Base interactions energy: -242.777 where: short stacking energy: -78.832 Base-Backbone interact. energy: -0.190 local terms energy: -114.225825 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -23.436 Dist. restrs. and SS energy: 10.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -354.835848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.835848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.489984 (E_RNA) where: Base-Base interactions energy: -253.698 where: short stacking energy: -95.709 Base-Backbone interact. energy: -0.038 local terms energy: -125.448209 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -33.444 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 22.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -373.636481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.636481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.259597 (E_RNA) where: Base-Base interactions energy: -278.450 where: short stacking energy: -98.727 Base-Backbone interact. energy: -0.294 local terms energy: -108.516185 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 13.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -371.808262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.808262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.978264 (E_RNA) where: Base-Base interactions energy: -279.566 where: short stacking energy: -86.426 Base-Backbone interact. energy: -0.479 local terms energy: -102.413598 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -21.026 Dist. restrs. and SS energy: 7.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -370.017782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.017782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.880302 (E_RNA) where: Base-Base interactions energy: -275.224 where: short stacking energy: -109.386 Base-Backbone interact. energy: 1.184 local terms energy: -105.913432 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 7.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -328.413918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.413918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.756271 (E_RNA) where: Base-Base interactions energy: -249.443 where: short stacking energy: -87.256 Base-Backbone interact. energy: -0.236 local terms energy: -96.213915 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -17.348 Dist. restrs. and SS energy: 15.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -390.086093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.086093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.808642 (E_RNA) where: Base-Base interactions energy: -281.130 where: short stacking energy: -109.250 Base-Backbone interact. energy: -0.314 local terms energy: -122.365081 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 13.723 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -342.929487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.929487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.471530 (E_RNA) where: Base-Base interactions energy: -253.852 where: short stacking energy: -89.572 Base-Backbone interact. energy: -0.106 local terms energy: -100.513124 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 11.542 (S_DIST_RNA) chem. 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: -300.070398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.070398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.525442 (E_RNA) where: Base-Base interactions energy: -205.613 where: short stacking energy: -82.150 Base-Backbone interact. energy: -0.247 local terms energy: -114.289967 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 17.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.624 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -236.812068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.812068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.099094 (E_RNA) where: Base-Base interactions energy: -178.987 where: short stacking energy: -62.586 Base-Backbone interact. energy: -0.854 local terms energy: -78.258726 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 21.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -416.204552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.204552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.861937 (E_RNA) where: Base-Base interactions energy: -314.040 where: short stacking energy: -94.595 Base-Backbone interact. energy: -0.778 local terms energy: -107.044451 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -22.981 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -413.931889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.931889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.174722 (E_RNA) where: Base-Base interactions energy: -301.516 where: short stacking energy: -125.445 Base-Backbone interact. energy: -0.264 local terms energy: -123.394945 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 11.243 (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: 3 Temperature: 1.000000 Total energy: -364.805710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.805710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.113439 (E_RNA) where: Base-Base interactions energy: -267.721 where: short stacking energy: -95.853 Base-Backbone interact. energy: -0.072 local terms energy: -113.769876 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 16.308 (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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -392.246195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.246195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.207445 (E_RNA) where: Base-Base interactions energy: -296.585 where: short stacking energy: -90.101 Base-Backbone interact. energy: -0.444 local terms energy: -101.297954 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -395.730015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.730015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.431326 (E_RNA) where: Base-Base interactions energy: -295.084 where: short stacking energy: -99.175 Base-Backbone interact. energy: -0.185 local terms energy: -113.149322 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.987 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -392.145008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.145008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.102116 (E_RNA) where: Base-Base interactions energy: -287.937 where: short stacking energy: -112.343 Base-Backbone interact. energy: 0.150 local terms energy: -118.691533 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 13.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -404.562329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.562329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.188528 (E_RNA) where: Base-Base interactions energy: -307.354 where: short stacking energy: -120.808 Base-Backbone interact. energy: 0.755 local terms energy: -105.589886 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -429.072547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.072547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.376939 (E_RNA) where: Base-Base interactions energy: -317.619 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.112 local terms energy: -122.646859 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 11.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -425.642740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.642740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.938157 (E_RNA) where: Base-Base interactions energy: -323.270 where: short stacking energy: -118.281 Base-Backbone interact. energy: 0.087 local terms energy: -110.754990 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 8.295 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -297.405765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.405765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.950906 (E_RNA) where: Base-Base interactions energy: -221.859 where: short stacking energy: -98.933 Base-Backbone interact. energy: 0.363 local terms energy: -97.454571 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 21.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -424.489900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.489900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.273647 (E_RNA) where: Base-Base interactions energy: -316.493 where: short stacking energy: -117.954 Base-Backbone interact. energy: -0.323 local terms energy: -117.457599 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 9.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -417.199882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.199882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.147415 (E_RNA) where: Base-Base interactions energy: -307.531 where: short stacking energy: -100.420 Base-Backbone interact. energy: -0.102 local terms energy: -115.515204 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -471.390742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.390742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.852599 (E_RNA) where: Base-Base interactions energy: -358.337 where: short stacking energy: -122.223 Base-Backbone interact. energy: -0.307 local terms energy: -115.208667 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -370.462344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.462344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.725571 (E_RNA) where: Base-Base interactions energy: -268.884 where: short stacking energy: -99.518 Base-Backbone interact. energy: -0.416 local terms energy: -112.426003 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 11.263 (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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -448.089580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.089580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.754129 (E_RNA) where: Base-Base interactions energy: -340.163 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.208 local terms energy: -117.382602 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -37.829 Dist. restrs. and SS energy: 9.665 (S_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: 4 Temperature: 1.150000 Total energy: -404.445433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.445433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.334370 (E_RNA) where: Base-Base interactions energy: -315.526 where: short stacking energy: -118.007 Base-Backbone interact. energy: -0.160 local terms energy: -94.647509 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 5.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -456.090526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.090526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.138773 (E_RNA) where: Base-Base interactions energy: -344.528 where: short stacking energy: -129.944 Base-Backbone interact. energy: 1.277 local terms energy: -120.886955 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -32.770 Dist. restrs. and SS energy: 8.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -408.279563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.279563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.336428 (E_RNA) where: Base-Base interactions energy: -303.425 where: short stacking energy: -112.081 Base-Backbone interact. energy: -0.533 local terms energy: -113.378521 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -440.523820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.523820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.576059 (E_RNA) where: Base-Base interactions energy: -339.651 where: short stacking energy: -132.471 Base-Backbone interact. energy: -0.897 local terms energy: -111.028016 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 11.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -394.651574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.651574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.346924 (E_RNA) where: Base-Base interactions energy: -300.914 where: short stacking energy: -111.055 Base-Backbone interact. energy: -0.580 local terms energy: -110.813623 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 13.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.960 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -448.647863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.647863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.209506 (E_RNA) where: Base-Base interactions energy: -324.349 where: short stacking energy: -127.786 Base-Backbone interact. energy: -0.406 local terms energy: -134.454636 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 10.562 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -467.685111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.685111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.711868 (E_RNA) where: Base-Base interactions energy: -367.814 where: short stacking energy: -113.758 Base-Backbone interact. energy: -0.878 local terms energy: -102.732729 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.712 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -409.908271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.908271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.917192 (E_RNA) where: Base-Base interactions energy: -294.005 where: short stacking energy: -111.067 Base-Backbone interact. energy: -0.293 local terms energy: -124.619057 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 9.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -484.280962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.280962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.535290 (E_RNA) where: Base-Base interactions energy: -350.169 where: short stacking energy: -131.783 Base-Backbone interact. energy: -0.594 local terms energy: -139.771921 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 6.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -362.854822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.854822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.597932 (E_RNA) where: Base-Base interactions energy: -256.819 where: short stacking energy: -112.184 Base-Backbone interact. energy: -0.520 local terms energy: -120.259050 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 14.743 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -485.971654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.971654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.976548 (E_RNA) where: Base-Base interactions energy: -356.049 where: short stacking energy: -131.535 Base-Backbone interact. energy: 1.612 local terms energy: -139.539631 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 8.005 (S_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: 5 Temperature: 1.200000 Total energy: -430.118984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.118984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.485334 (E_RNA) where: Base-Base interactions energy: -324.372 where: short stacking energy: -120.055 Base-Backbone interact. energy: -0.151 local terms energy: -112.594336 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -472.805183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.805183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.362494 (E_RNA) where: Base-Base interactions energy: -364.161 where: short stacking energy: -138.468 Base-Backbone interact. energy: -1.622 local terms energy: -112.579418 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -2.488 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -396.150166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.150166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.137703 (E_RNA) where: Base-Base interactions energy: -303.351 where: short stacking energy: -117.916 Base-Backbone interact. energy: 0.281 local terms energy: -104.606325 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -28.913 Dist. restrs. and SS energy: 10.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -489.131311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.131311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.756070 (E_RNA) where: Base-Base interactions energy: -364.113 where: short stacking energy: -133.106 Base-Backbone interact. energy: -0.463 local terms energy: -126.179125 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -42.987 Dist. restrs. and SS energy: 1.625 (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: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -450.871311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.871311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.366718 (E_RNA) where: Base-Base interactions energy: -337.353 where: short stacking energy: -129.229 Base-Backbone interact. energy: -0.392 local terms energy: -123.622300 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 10.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -475.704744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.704744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.697756 (E_RNA) where: Base-Base interactions energy: -351.532 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.061 local terms energy: -128.082639 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -30.534 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -497.264059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.264059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.177550 (E_RNA) where: Base-Base interactions energy: -356.681 where: short stacking energy: -135.888 Base-Backbone interact. energy: -0.528 local terms energy: -148.968757 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -409.078581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.078581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.171675 (E_RNA) where: Base-Base interactions energy: -313.162 where: short stacking energy: -102.978 Base-Backbone interact. energy: -0.313 local terms energy: -102.696501 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -22.709 Dist. restrs. and SS energy: 7.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -505.696455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.696455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.303408 (E_RNA) where: Base-Base interactions energy: -381.846 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.363 local terms energy: -132.095158 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -362.801437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.801437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.906678 (E_RNA) where: Base-Base interactions energy: -276.606 where: short stacking energy: -100.329 Base-Backbone interact. energy: -0.122 local terms energy: -98.178603 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 12.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -488.953005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.953005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.816630 (E_RNA) where: Base-Base interactions energy: -360.569 where: short stacking energy: -140.051 Base-Backbone interact. energy: -0.607 local terms energy: -134.640816 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -441.056758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.056758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.867245 (E_RNA) where: Base-Base interactions energy: -329.566 where: short stacking energy: -126.914 Base-Backbone interact. energy: -0.933 local terms energy: -120.639144 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -550.777457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.777457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.440918 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.012 local terms energy: -135.082977 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -47.037 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -381.282437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.282437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.446002 (E_RNA) where: Base-Base interactions energy: -271.789 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.135 local terms energy: -124.521863 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -32.161 Dist. restrs. and SS energy: 15.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -449.710808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.710808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.416079 (E_RNA) where: Base-Base interactions energy: -330.988 where: short stacking energy: -117.229 Base-Backbone interact. energy: -0.489 local terms energy: -126.938997 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 8.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -514.424940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.424940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.176918 (E_RNA) where: Base-Base interactions energy: -383.651 where: short stacking energy: -148.617 Base-Backbone interact. energy: -0.260 local terms energy: -135.265383 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -38.307 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: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -488.463530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.463530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.490197 (E_RNA) where: Base-Base interactions energy: -362.679 where: short stacking energy: -114.873 Base-Backbone interact. energy: -0.668 local terms energy: -127.617240 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -508.447918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.447918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.168363 (E_RNA) where: Base-Base interactions energy: -376.243 where: short stacking energy: -149.046 Base-Backbone interact. energy: 1.436 local terms energy: -142.361843 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. 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: -414.588277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.588277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.071572 (E_RNA) where: Base-Base interactions energy: -307.318 where: short stacking energy: -100.117 Base-Backbone interact. energy: -0.985 local terms energy: -113.768333 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -20.186 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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -506.490166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.490166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.625669 (E_RNA) where: Base-Base interactions energy: -388.214 where: short stacking energy: -143.995 Base-Backbone interact. energy: -0.570 local terms energy: -120.841192 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -396.970884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.970884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.452968 (E_RNA) where: Base-Base interactions energy: -297.391 where: short stacking energy: -98.485 Base-Backbone interact. energy: -0.418 local terms energy: -103.643098 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -1.041 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -572.363534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.363534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.497464 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.072 local terms energy: -151.059211 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -50.069 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: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -448.450416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.450416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.161833 (E_RNA) where: Base-Base interactions energy: -339.449 where: short stacking energy: -119.685 Base-Backbone interact. energy: -0.926 local terms energy: -117.786530 where: bonds (distance) C4'-P energy: -9.232 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 9.711 (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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -399.641732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.641732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.799792 (E_RNA) where: Base-Base interactions energy: -302.214 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.291 local terms energy: -111.294833 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 14.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -541.982623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.982623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.421032 (E_RNA) where: Base-Base interactions energy: -397.282 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.282 local terms energy: -150.857540 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -41.697 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -469.487829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.487829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.263080 (E_RNA) where: Base-Base interactions energy: -348.073 where: short stacking energy: -119.888 Base-Backbone interact. energy: -0.298 local terms energy: -126.891755 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 5.775 (S_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: 8 Temperature: 1.000000 Total energy: -536.640373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.640373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.887348 (E_RNA) where: Base-Base interactions energy: -393.085 where: short stacking energy: -152.859 Base-Backbone interact. energy: 0.239 local terms energy: -152.041370 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 8.247 (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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -477.293177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.293177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.204886 (E_RNA) where: Base-Base interactions energy: -367.229 where: short stacking energy: -122.125 Base-Backbone interact. energy: -0.649 local terms energy: -111.326998 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -511.397365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.397365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.228398 (E_RNA) where: Base-Base interactions energy: -386.418 where: short stacking energy: -144.679 Base-Backbone interact. energy: -0.953 local terms energy: -129.857327 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. 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: -419.922997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.922997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.944320 (E_RNA) where: Base-Base interactions energy: -305.015 where: short stacking energy: -105.263 Base-Backbone interact. energy: -0.377 local terms energy: -120.552181 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -29.315 Dist. restrs. and SS energy: 6.021 (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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -573.758873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.758873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.110827 (E_RNA) where: Base-Base interactions energy: -429.306 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.004 local terms energy: -144.800814 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -379.502980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.502980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.713265 (E_RNA) where: Base-Base interactions energy: -282.106 where: short stacking energy: -101.432 Base-Backbone interact. energy: -0.116 local terms energy: -103.490954 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -25.408 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -435.191133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.191133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.279995 (E_RNA) where: Base-Base interactions energy: -318.549 where: short stacking energy: -114.535 Base-Backbone interact. energy: -1.134 local terms energy: -121.596691 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -391.571684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.571684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.484491 (E_RNA) where: Base-Base interactions energy: -278.406 where: short stacking energy: -105.185 Base-Backbone interact. energy: -1.210 local terms energy: -123.867770 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -31.200 Dist. restrs. and SS energy: 11.913 (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: 9 Temperature: 0.900000 Total energy: -534.006237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.006237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.319509 (E_RNA) where: Base-Base interactions energy: -391.717 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.589 local terms energy: -148.013761 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -532.414029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.414029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.518848 (E_RNA) where: Base-Base interactions energy: -385.221 where: short stacking energy: -143.079 Base-Backbone interact. energy: -1.110 local terms energy: -152.188315 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -42.356 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -472.943245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.943245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.158007 (E_RNA) where: Base-Base interactions energy: -348.558 where: short stacking energy: -110.529 Base-Backbone interact. energy: -1.329 local terms energy: -127.270991 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -28.593 Dist. restrs. and SS energy: 4.215 (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: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -532.051947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.051947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.961145 (E_RNA) where: Base-Base interactions energy: -400.579 where: short stacking energy: -150.192 Base-Backbone interact. energy: -1.425 local terms energy: -132.956360 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -462.647584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.647584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.586631 (E_RNA) where: Base-Base interactions energy: -354.627 where: short stacking energy: -109.335 Base-Backbone interact. energy: -0.720 local terms energy: -109.239219 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -586.766083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.766083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.253443 (E_RNA) where: Base-Base interactions energy: -435.306 where: short stacking energy: -171.577 Base-Backbone interact. energy: -0.001 local terms energy: -151.946607 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -51.240 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -374.572452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.572452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.414382 (E_RNA) where: Base-Base interactions energy: -272.708 where: short stacking energy: -99.557 Base-Backbone interact. energy: -0.478 local terms energy: -111.228674 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 9.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -493.189162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.189162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.012990 (E_RNA) where: Base-Base interactions energy: -370.251 where: short stacking energy: -134.838 Base-Backbone interact. energy: -0.745 local terms energy: -127.016769 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -369.493336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.493336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.935781 (E_RNA) where: Base-Base interactions energy: -269.924 where: short stacking energy: -109.066 Base-Backbone interact. energy: -0.385 local terms energy: -115.626612 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 16.442 (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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -372.052272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.052272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.892226 (E_RNA) where: Base-Base interactions energy: -264.709 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.043 local terms energy: -114.140357 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -545.450377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.450377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.249399 (E_RNA) where: Base-Base interactions energy: -398.969 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.790 local terms energy: -150.491053 where: bonds (distance) C4'-P energy: -31.936 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -521.649024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.649024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.502143 (E_RNA) where: Base-Base interactions energy: -383.653 where: short stacking energy: -144.841 Base-Backbone interact. energy: -1.414 local terms energy: -142.434776 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -544.110968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.110968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.928155 (E_RNA) where: Base-Base interactions energy: -412.634 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.941 local terms energy: -133.353042 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -41.166 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: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -457.762293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.762293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.213909 (E_RNA) where: Base-Base interactions energy: -341.234 where: short stacking energy: -127.574 Base-Backbone interact. energy: -0.735 local terms energy: -122.244639 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 6.452 (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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -590.045870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.045870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.333402 (E_RNA) where: Base-Base interactions energy: -432.428 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.001 local terms energy: -157.904424 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -50.421 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: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -438.146657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.146657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.012049 (E_RNA) where: Base-Base interactions energy: -325.526 where: short stacking energy: -114.210 Base-Backbone interact. energy: -0.716 local terms energy: -122.269537 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -28.290 Dist. restrs. and SS energy: 9.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -495.282929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.282929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.625139 (E_RNA) where: Base-Base interactions energy: -367.304 where: short stacking energy: -134.522 Base-Backbone interact. energy: -0.581 local terms energy: -131.739563 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -39.946 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -374.035376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.035376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.789079 (E_RNA) where: Base-Base interactions energy: -281.021 where: short stacking energy: -95.775 Base-Backbone interact. energy: -0.948 local terms energy: -104.820388 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -25.174 Dist. restrs. and SS energy: 12.754 (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: 10 Temperature: 1.300000 Total energy: -385.147988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.147988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.833590 (E_RNA) where: Base-Base interactions energy: -293.809 where: short stacking energy: -93.606 Base-Backbone interact. energy: -0.060 local terms energy: -102.964865 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -27.067 Dist. restrs. and SS energy: 11.686 (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: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -345.942991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.942991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.482654 (E_RNA) where: Base-Base interactions energy: -247.552 where: short stacking energy: -102.038 Base-Backbone interact. energy: -1.165 local terms energy: -115.765920 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 18.540 (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: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -545.099609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.099609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.270799 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -159.516 Base-Backbone interact. energy: 0.563 local terms energy: -146.642083 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -544.346861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.346861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.093294 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.651 local terms energy: -144.926167 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -41.517 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -502.906263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.906263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.067329 (E_RNA) where: Base-Base interactions energy: -366.620 where: short stacking energy: -144.427 Base-Backbone interact. energy: -0.679 local terms energy: -141.768565 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 6.161 (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: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -595.562857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.562857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.655727 (E_RNA) where: Base-Base interactions energy: -437.096 where: short stacking energy: -165.546 Base-Backbone interact. energy: -0.004 local terms energy: -158.555756 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -47.633 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: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -441.753682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.753682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.405178 (E_RNA) where: Base-Base interactions energy: -331.115 where: short stacking energy: -115.114 Base-Backbone interact. energy: 2.657 local terms energy: -122.947730 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -15.700 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -514.914510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.914510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.886115 (E_RNA) where: Base-Base interactions energy: -386.262 where: short stacking energy: -140.191 Base-Backbone interact. energy: 0.135 local terms energy: -130.759549 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 1.972 (S_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: 11 Temperature: 1.200000 Total energy: -442.713289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.713289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.395547 (E_RNA) where: Base-Base interactions energy: -338.447 where: short stacking energy: -125.737 Base-Backbone interact. energy: -0.254 local terms energy: -111.694475 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 7.682 (S_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: 11 Temperature: 1.250000 Total energy: -391.192610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.192610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.027336 (E_RNA) where: Base-Base interactions energy: -279.510 where: short stacking energy: -105.117 Base-Backbone interact. energy: -0.086 local terms energy: -127.785307 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 14.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -348.604873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.604873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.938547 (E_RNA) where: Base-Base interactions energy: -261.133 where: short stacking energy: -102.891 Base-Backbone interact. energy: 0.374 local terms energy: -99.179809 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -10.428 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 11.334 (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: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -368.980198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.980198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.783588 (E_RNA) where: Base-Base interactions energy: -261.851 where: short stacking energy: -107.203 Base-Backbone interact. energy: -0.986 local terms energy: -115.946669 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 9.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -552.386019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.386019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.028262 (E_RNA) where: Base-Base interactions energy: -406.125 where: short stacking energy: -153.337 Base-Backbone interact. energy: -1.026 local terms energy: -148.877501 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -544.727173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.727173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564047 (E_RNA) where: Base-Base interactions energy: -421.731 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.444 local terms energy: -126.388826 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 3.837 (S_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: 12 Temperature: 1.000000 Total energy: -600.280131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.280131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721380 (E_RNA) where: Base-Base interactions energy: -435.998 where: short stacking energy: -162.359 Base-Backbone interact. energy: -0.486 local terms energy: -164.238102 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -46.012 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: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -498.426508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.426508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.087404 (E_RNA) where: Base-Base interactions energy: -377.017 where: short stacking energy: -140.015 Base-Backbone interact. energy: 2.113 local terms energy: -127.183514 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -518.327885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.327885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.845065 (E_RNA) where: Base-Base interactions energy: -386.111 where: short stacking energy: -145.170 Base-Backbone interact. energy: -0.675 local terms energy: -139.059209 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -39.399 Dist. restrs. and SS energy: 7.517 (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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -434.157091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.157091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.741788 (E_RNA) where: Base-Base interactions energy: -330.763 where: short stacking energy: -101.967 Base-Backbone interact. energy: -0.508 local terms energy: -109.470732 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -30.032 Dist. restrs. and SS energy: 6.585 (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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -456.874159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.874159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.355589 (E_RNA) where: Base-Base interactions energy: -348.942 where: short stacking energy: -120.176 Base-Backbone interact. energy: -0.566 local terms energy: -112.847431 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -386.776269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.776269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.761766 (E_RNA) where: Base-Base interactions energy: -280.990 where: short stacking energy: -111.312 Base-Backbone interact. energy: -1.839 local terms energy: -116.765036 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 11.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -402.964290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.964290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.142549 (E_RNA) where: Base-Base interactions energy: -288.549 where: short stacking energy: -113.006 Base-Backbone interact. energy: -0.382 local terms energy: -127.211519 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -27.831 Dist. restrs. and SS energy: 13.178 (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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -376.776690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.776690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.057610 (E_RNA) where: Base-Base interactions energy: -284.343 where: short stacking energy: -98.330 Base-Backbone interact. energy: 2.670 local terms energy: -103.384875 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -12.608 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 8.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -548.921467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.921467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.739148 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -151.264 Base-Backbone interact. energy: -1.270 local terms energy: -135.581579 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -610.968620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.968620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.132618 (E_RNA) where: Base-Base interactions energy: -449.363 where: short stacking energy: -168.234 Base-Backbone interact. energy: -0.000 local terms energy: -161.769465 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -47.409 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: 9 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -543.933740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.933740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.145271 (E_RNA) where: Base-Base interactions energy: -418.388 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.037 local terms energy: -132.720301 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -529.393471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.393471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.061395 (E_RNA) where: Base-Base interactions energy: -381.530 where: short stacking energy: -146.995 Base-Backbone interact. energy: -1.561 local terms energy: -152.899328 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -492.452898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.452898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.395261 (E_RNA) where: Base-Base interactions energy: -361.565 where: short stacking energy: -137.810 Base-Backbone interact. energy: 0.169 local terms energy: -138.998942 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 7.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -476.871432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.871432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.164946 (E_RNA) where: Base-Base interactions energy: -353.450 where: short stacking energy: -140.657 Base-Backbone interact. energy: 0.356 local terms energy: -127.071566 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -464.484572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.484572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.779429 (E_RNA) where: Base-Base interactions energy: -345.456 where: short stacking energy: -125.618 Base-Backbone interact. energy: -0.126 local terms energy: -125.197521 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 6.295 (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: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -441.869354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.869354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.161578 (E_RNA) where: Base-Base interactions energy: -336.374 where: short stacking energy: -124.322 Base-Backbone interact. energy: -0.724 local terms energy: -116.064274 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 11.292 (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: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -381.654561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.654561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.332876 (E_RNA) where: Base-Base interactions energy: -288.642 where: short stacking energy: -109.432 Base-Backbone interact. energy: -0.020 local terms energy: -101.670926 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 8.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -395.762280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.762280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.792501 (E_RNA) where: Base-Base interactions energy: -296.105 where: short stacking energy: -108.869 Base-Backbone interact. energy: 0.048 local terms energy: -111.736019 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -30.256 Dist. restrs. and SS energy: 12.030 (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: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -609.200176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.200176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.487250 (E_RNA) where: Base-Base interactions energy: -447.575 where: short stacking energy: -169.631 Base-Backbone interact. energy: -0.042 local terms energy: -161.870814 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -50.398 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: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -552.485261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.485261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.612665 (E_RNA) where: Base-Base interactions energy: -415.248 where: short stacking energy: -153.740 Base-Backbone interact. energy: 1.044 local terms energy: -139.408910 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 1.127 (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: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -541.688386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.688386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.790392 (E_RNA) where: Base-Base interactions energy: -391.478 where: short stacking energy: -146.300 Base-Backbone interact. energy: -0.605 local terms energy: -155.036132 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -519.824031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.824031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.574626 (E_RNA) where: Base-Base interactions energy: -387.912 where: short stacking energy: -147.178 Base-Backbone interact. energy: -0.834 local terms energy: -134.828088 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 3.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -487.179175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.179175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.318309 (E_RNA) where: Base-Base interactions energy: -372.627 where: short stacking energy: -138.405 Base-Backbone interact. energy: -0.637 local terms energy: -122.054266 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 8.139 (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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -480.540510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.540510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.831297 (E_RNA) where: Base-Base interactions energy: -353.702 where: short stacking energy: -141.842 Base-Backbone interact. energy: -1.234 local terms energy: -136.894649 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 11.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -454.866626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.866626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.705249 (E_RNA) where: Base-Base interactions energy: -334.039 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.299 local terms energy: -131.367475 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 10.839 (S_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: 14 Temperature: 1.250000 Total energy: -494.775290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.775290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.753021 (E_RNA) where: Base-Base interactions energy: -375.475 where: short stacking energy: -135.987 Base-Backbone interact. energy: 0.529 local terms energy: -123.806430 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -401.831052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.831052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.828195 (E_RNA) where: Base-Base interactions energy: -295.425 where: short stacking energy: -109.855 Base-Backbone interact. energy: -0.445 local terms energy: -114.959180 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 8.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -371.687287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.687287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.295853 (E_RNA) where: Base-Base interactions energy: -281.205 where: short stacking energy: -109.125 Base-Backbone interact. energy: 0.890 local terms energy: -101.981163 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -609.477030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.477030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.671451 (E_RNA) where: Base-Base interactions energy: -448.007 where: short stacking energy: -175.554 Base-Backbone interact. energy: -0.002 local terms energy: -161.662703 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -48.386 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: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -549.283255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.283255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.715920 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.741 local terms energy: -140.760047 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -38.129 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: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -542.617497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.617497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.822282 (E_RNA) where: Base-Base interactions energy: -400.986 where: short stacking energy: -148.801 Base-Backbone interact. energy: -0.656 local terms energy: -146.179930 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 5.205 (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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -533.263219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.263219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.397121 (E_RNA) where: Base-Base interactions energy: -395.502 where: short stacking energy: -149.607 Base-Backbone interact. energy: -0.656 local terms energy: -139.239583 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -488.458581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.458581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.406890 (E_RNA) where: Base-Base interactions energy: -374.245 where: short stacking energy: -135.084 Base-Backbone interact. energy: -0.261 local terms energy: -118.900750 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -35.298 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: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -489.654385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.654385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.490601 (E_RNA) where: Base-Base interactions energy: -357.740 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.742 local terms energy: -137.008938 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 5.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -458.716397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.716397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.959149 (E_RNA) where: Base-Base interactions energy: -349.845 where: short stacking energy: -144.058 Base-Backbone interact. energy: 2.564 local terms energy: -120.678743 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -494.126351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.126351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.504534 (E_RNA) where: Base-Base interactions energy: -359.309 where: short stacking energy: -140.927 Base-Backbone interact. energy: 0.083 local terms energy: -138.278726 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -38.080 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: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -468.203232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.203232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.864956 (E_RNA) where: Base-Base interactions energy: -351.521 where: short stacking energy: -129.592 Base-Backbone interact. energy: -0.387 local terms energy: -122.956191 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 6.662 (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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -378.302137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.302137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.897543 (E_RNA) where: Base-Base interactions energy: -290.355 where: short stacking energy: -96.142 Base-Backbone interact. energy: -0.074 local terms energy: -98.467934 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 10.595 (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: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -618.378517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.378517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.852700 (E_RNA) where: Base-Base interactions energy: -455.793 where: short stacking energy: -173.196 Base-Backbone interact. energy: -0.001 local terms energy: -163.058390 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.815 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: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -554.836316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.836316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.387444 (E_RNA) where: Base-Base interactions energy: -412.242 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.630 local terms energy: -147.514873 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -41.061 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: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -547.234562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.234562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.988906 (E_RNA) where: Base-Base interactions energy: -409.066 where: short stacking energy: -150.158 Base-Backbone interact. energy: -0.127 local terms energy: -142.796008 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -537.531335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.531335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.220239 (E_RNA) where: Base-Base interactions energy: -401.767 where: short stacking energy: -151.247 Base-Backbone interact. energy: -0.848 local terms energy: -139.644774 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -497.712427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.712427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.373480 (E_RNA) where: Base-Base interactions energy: -372.038 where: short stacking energy: -140.413 Base-Backbone interact. energy: -0.519 local terms energy: -129.047014 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -492.688683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.688683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.824975 (E_RNA) where: Base-Base interactions energy: -361.413 where: short stacking energy: -140.058 Base-Backbone interact. energy: 0.033 local terms energy: -137.444957 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -509.172698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.172698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.473659 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -144.941 Base-Backbone interact. energy: -0.092 local terms energy: -134.514278 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -425.103451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.103451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.339917 (E_RNA) where: Base-Base interactions energy: -307.574 where: short stacking energy: -112.391 Base-Backbone interact. energy: 0.650 local terms energy: -130.415685 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 12.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -371.546682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.546682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.624258 (E_RNA) where: Base-Base interactions energy: -264.264 where: short stacking energy: -98.884 Base-Backbone interact. energy: -0.455 local terms energy: -113.905999 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -460.188401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.188401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.905704 (E_RNA) where: Base-Base interactions energy: -341.123 where: short stacking energy: -129.980 Base-Backbone interact. energy: -0.457 local terms energy: -125.326162 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 6.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -610.236277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.236277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.645500 (E_RNA) where: Base-Base interactions energy: -443.785 where: short stacking energy: -169.625 Base-Backbone interact. energy: -0.248 local terms energy: -166.612188 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.788 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: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -556.928091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.928091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.120884 (E_RNA) where: Base-Base interactions energy: -408.141 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.611 local terms energy: -150.369395 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -549.882847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.882847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.510478 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.791 local terms energy: -147.107630 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -41.725 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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -540.580160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.580160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.235588 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -150.454 Base-Backbone interact. energy: -0.333 local terms energy: -134.644466 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -494.885352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.885352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.056559 (E_RNA) where: Base-Base interactions energy: -372.662 where: short stacking energy: -139.962 Base-Backbone interact. energy: -0.232 local terms energy: -127.162779 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 5.171 (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: 17 Temperature: 1.150000 Total energy: -505.555607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.555607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.920420 (E_RNA) where: Base-Base interactions energy: -375.766 where: short stacking energy: -138.439 Base-Backbone interact. energy: -1.029 local terms energy: -131.125145 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -37.021 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -479.452935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.452935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.737260 (E_RNA) where: Base-Base interactions energy: -357.054 where: short stacking energy: -134.247 Base-Backbone interact. energy: -0.207 local terms energy: -131.476272 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -39.462 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: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -392.297375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.297375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.894994 (E_RNA) where: Base-Base interactions energy: -274.154 where: short stacking energy: -93.982 Base-Backbone interact. energy: -0.044 local terms energy: -124.615341 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -394.368080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.368080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.723974 (E_RNA) where: Base-Base interactions energy: -290.370 where: short stacking energy: -100.425 Base-Backbone interact. energy: -0.949 local terms energy: -117.405575 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -31.863 Dist. restrs. and SS energy: 14.356 (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: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -470.606252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.606252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.471104 (E_RNA) where: Base-Base interactions energy: -357.645 where: short stacking energy: -130.193 Base-Backbone interact. energy: -0.182 local terms energy: -119.643899 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 6.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -610.709531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.709531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.822166 (E_RNA) where: Base-Base interactions energy: -446.063 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.007 local terms energy: -164.752335 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -46.934 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: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -553.163852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.163852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.037170 (E_RNA) where: Base-Base interactions energy: -408.195 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.308 local terms energy: -145.534790 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -544.393606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.393606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.375760 (E_RNA) where: Base-Base interactions energy: -395.688 where: short stacking energy: -150.452 Base-Backbone interact. energy: -0.577 local terms energy: -154.110816 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -522.356939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.356939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.519272 (E_RNA) where: Base-Base interactions energy: -389.502 where: short stacking energy: -148.043 Base-Backbone interact. energy: 1.674 local terms energy: -137.691135 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -517.885027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.885027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.816994 (E_RNA) where: Base-Base interactions energy: -390.900 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.006 local terms energy: -127.911100 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.527 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: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -489.300442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.300442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.980748 (E_RNA) where: Base-Base interactions energy: -355.216 where: short stacking energy: -139.216 Base-Backbone interact. energy: 1.112 local terms energy: -145.876914 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 10.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -488.527175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.527175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.028499 (E_RNA) where: Base-Base interactions energy: -368.328 where: short stacking energy: -140.975 Base-Backbone interact. energy: 0.551 local terms energy: -127.111003 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 5.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -382.827444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.827444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.250635 (E_RNA) where: Base-Base interactions energy: -275.272 where: short stacking energy: -102.100 Base-Backbone interact. energy: -0.319 local terms energy: -113.659514 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 6.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -478.152597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.152597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.852777 (E_RNA) where: Base-Base interactions energy: -353.825 where: short stacking energy: -136.134 Base-Backbone interact. energy: 1.771 local terms energy: -133.798584 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -41.353 Dist. restrs. and SS energy: 7.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -406.237470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.237470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.689446 (E_RNA) where: Base-Base interactions energy: -304.318 where: short stacking energy: -110.033 Base-Backbone interact. energy: 1.342 local terms energy: -108.713491 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -33.597 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -611.784860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.784860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.985298 (E_RNA) where: Base-Base interactions energy: -445.856 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.001 local terms energy: -166.128773 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -50.699 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: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -553.535959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.535959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.462483 (E_RNA) where: Base-Base interactions energy: -412.640 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.290 local terms energy: -141.531606 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -564.382305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.382305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.645136 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -150.095 Base-Backbone interact. energy: -0.295 local terms energy: -141.353797 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -44.192 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -520.858296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.858296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.966303 (E_RNA) where: Base-Base interactions energy: -379.301 where: short stacking energy: -135.089 Base-Backbone interact. energy: -0.088 local terms energy: -143.577383 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -37.780 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -522.014451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.014451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.535962 (E_RNA) where: Base-Base interactions energy: -389.904 where: short stacking energy: -138.061 Base-Backbone interact. energy: -0.317 local terms energy: -134.314207 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -493.731108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.731108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.727707 (E_RNA) where: Base-Base interactions energy: -362.733 where: short stacking energy: -135.153 Base-Backbone interact. energy: -0.534 local terms energy: -141.006490 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 9.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -487.883678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.883678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.016607 (E_RNA) where: Base-Base interactions energy: -361.423 where: short stacking energy: -145.471 Base-Backbone interact. energy: -0.477 local terms energy: -136.115876 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 10.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -498.590154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.590154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.326867 (E_RNA) where: Base-Base interactions energy: -370.283 where: short stacking energy: -126.851 Base-Backbone interact. energy: -0.357 local terms energy: -130.686815 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -371.637515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.637515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.019942 (E_RNA) where: Base-Base interactions energy: -274.334 where: short stacking energy: -102.273 Base-Backbone interact. energy: -0.535 local terms energy: -106.151292 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 9.382 (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: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -398.549826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.549826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.622139 (E_RNA) where: Base-Base interactions energy: -314.771 where: short stacking energy: -127.217 Base-Backbone interact. energy: -0.216 local terms energy: -108.634909 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 25.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -616.149088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.149088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.262666 (E_RNA) where: Base-Base interactions energy: -456.143 where: short stacking energy: -175.722 Base-Backbone interact. energy: -0.282 local terms energy: -159.838034 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -48.438 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: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -543.122492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.122492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.565032 (E_RNA) where: Base-Base interactions energy: -399.434 where: short stacking energy: -148.162 Base-Backbone interact. energy: -1.212 local terms energy: -143.919052 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -565.267877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.267877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.627400 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -158.890 Base-Backbone interact. energy: 0.100 local terms energy: -139.048417 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -41.159 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -520.875156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.875156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.069121 (E_RNA) where: Base-Base interactions energy: -386.507 where: short stacking energy: -140.663 Base-Backbone interact. energy: 0.175 local terms energy: -138.737786 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -537.076109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.076109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.922880 (E_RNA) where: Base-Base interactions energy: -402.528 where: short stacking energy: -144.285 Base-Backbone interact. energy: -0.299 local terms energy: -136.095340 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 1.847 (S_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: 20 Temperature: 1.150000 Total energy: -496.585554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.585554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.140159 (E_RNA) where: Base-Base interactions energy: -360.319 where: short stacking energy: -139.482 Base-Backbone interact. energy: 0.285 local terms energy: -143.107840 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -38.939 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -490.920441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.920441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.503118 (E_RNA) where: Base-Base interactions energy: -374.553 where: short stacking energy: -141.199 Base-Backbone interact. energy: -0.228 local terms energy: -120.722515 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -507.493717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.493717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.480483 (E_RNA) where: Base-Base interactions energy: -372.321 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.502 local terms energy: -141.656654 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 6.987 (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: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -406.423358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.423358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.519115 (E_RNA) where: Base-Base interactions energy: -294.382 where: short stacking energy: -115.312 Base-Backbone interact. energy: -0.743 local terms energy: -121.393811 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -376.841056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.841056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.406459 (E_RNA) where: Base-Base interactions energy: -279.407 where: short stacking energy: -103.503 Base-Backbone interact. energy: -0.349 local terms energy: -104.650051 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -615.798240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.798240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.994344 (E_RNA) where: Base-Base interactions energy: -446.699 where: short stacking energy: -173.803 Base-Backbone interact. energy: -0.009 local terms energy: -169.286266 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -50.521 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: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -553.791373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.791373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.129589 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.952 local terms energy: -148.899513 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -40.957 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: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -560.567025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.567025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.825935 (E_RNA) where: Base-Base interactions energy: -418.915 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.450 local terms energy: -141.460840 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -41.939 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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -543.993510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.993510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350614 (E_RNA) where: Base-Base interactions energy: -401.713 where: short stacking energy: -149.541 Base-Backbone interact. energy: 0.264 local terms energy: -148.901643 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 6.357 (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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -523.632964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.632964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.984117 (E_RNA) where: Base-Base interactions energy: -387.853 where: short stacking energy: -148.678 Base-Backbone interact. energy: 2.712 local terms energy: -141.843808 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -35.512 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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -493.679759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.679759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.652207 (E_RNA) where: Base-Base interactions energy: -364.093 where: short stacking energy: -140.427 Base-Backbone interact. energy: -0.172 local terms energy: -137.387319 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -491.384049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.384049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.498094 (E_RNA) where: Base-Base interactions energy: -373.342 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.164 local terms energy: -122.768945 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -488.342174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.342174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.557414 (E_RNA) where: Base-Base interactions energy: -376.036 where: short stacking energy: -141.075 Base-Backbone interact. energy: 0.156 local terms energy: -117.677426 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 5.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -424.063952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.063952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.912588 (E_RNA) where: Base-Base interactions energy: -305.417 where: short stacking energy: -105.099 Base-Backbone interact. energy: 0.394 local terms energy: -125.889789 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -369.418251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.418251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.632112 (E_RNA) where: Base-Base interactions energy: -281.141 where: short stacking energy: -99.596 Base-Backbone interact. energy: 0.343 local terms energy: -106.834083 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 18.214 (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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -615.424917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.424917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.819427 (E_RNA) where: Base-Base interactions energy: -452.761 where: short stacking energy: -175.461 Base-Backbone interact. energy: -0.002 local terms energy: -163.056630 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -48.152 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: 9 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -553.014831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.014831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.694177 (E_RNA) where: Base-Base interactions energy: -408.708 where: short stacking energy: -148.250 Base-Backbone interact. energy: -0.672 local terms energy: -144.313395 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -39.813 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -556.729400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.729400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.299208 (E_RNA) where: Base-Base interactions energy: -419.128 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.271 local terms energy: -137.900606 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -39.505 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: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -549.861649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.861649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.273641 (E_RNA) where: Base-Base interactions energy: -411.332 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.282 local terms energy: -142.659175 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 4.412 (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: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -524.811467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.811467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.442215 (E_RNA) where: Base-Base interactions energy: -388.360 where: short stacking energy: -145.264 Base-Backbone interact. energy: -0.257 local terms energy: -137.824928 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -507.090029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.090029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.631784 (E_RNA) where: Base-Base interactions energy: -370.262 where: short stacking energy: -136.517 Base-Backbone interact. energy: -0.260 local terms energy: -144.562702 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -489.479376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.479376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.180959 (E_RNA) where: Base-Base interactions energy: -368.646 where: short stacking energy: -135.598 Base-Backbone interact. energy: -0.758 local terms energy: -127.776291 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 7.702 (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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -485.326451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.326451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.032757 (E_RNA) where: Base-Base interactions energy: -355.051 where: short stacking energy: -131.187 Base-Backbone interact. energy: -0.813 local terms energy: -133.168757 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 3.706 (S_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: 22 Temperature: 1.300000 Total energy: -379.886288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.886288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.549935 (E_RNA) where: Base-Base interactions energy: -280.267 where: short stacking energy: -101.817 Base-Backbone interact. energy: 0.071 local terms energy: -105.353957 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -23.799 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -416.219374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.219374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.885955 (E_RNA) where: Base-Base interactions energy: -302.375 where: short stacking energy: -109.966 Base-Backbone interact. energy: -1.499 local terms energy: -127.011397 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 14.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -615.706465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.706465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.789612 (E_RNA) where: Base-Base interactions energy: -450.944 where: short stacking energy: -170.894 Base-Backbone interact. energy: -0.159 local terms energy: -164.686761 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -51.692 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -547.804441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.804441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.213233 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.168 local terms energy: -143.218699 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -549.214358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.214358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.778089 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -152.161 Base-Backbone interact. energy: -0.380 local terms energy: -141.430550 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -40.716 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -560.658077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.690945 (E_RNA) where: Base-Base interactions energy: -414.194 where: short stacking energy: -144.267 Base-Backbone interact. energy: -0.681 local terms energy: -146.816195 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -43.494 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -527.582937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.582937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.729237 (E_RNA) where: Base-Base interactions energy: -390.804 where: short stacking energy: -142.959 Base-Backbone interact. energy: -0.422 local terms energy: -137.503127 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -40.275 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -499.742484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.742484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.940741 (E_RNA) where: Base-Base interactions energy: -369.588 where: short stacking energy: -138.637 Base-Backbone interact. energy: 0.104 local terms energy: -135.456184 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -484.083083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.083083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.247759 (E_RNA) where: Base-Base interactions energy: -362.902 where: short stacking energy: -129.755 Base-Backbone interact. energy: -0.234 local terms energy: -123.111667 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -34.400 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -477.190830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.190830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.566583 (E_RNA) where: Base-Base interactions energy: -358.165 where: short stacking energy: -134.450 Base-Backbone interact. energy: 0.243 local terms energy: -123.644620 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -407.709151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.709151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.780837 (E_RNA) where: Base-Base interactions energy: -289.825 where: short stacking energy: -95.435 Base-Backbone interact. energy: -0.568 local terms energy: -120.387423 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -29.280 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -414.394765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.394765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.704126 (E_RNA) where: Base-Base interactions energy: -301.305 where: short stacking energy: -113.425 Base-Backbone interact. energy: -0.658 local terms energy: -128.741257 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 16.309 (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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -623.094567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.094567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.184343 (E_RNA) where: Base-Base interactions energy: -452.908 where: short stacking energy: -176.418 Base-Backbone interact. energy: -0.001 local terms energy: -170.275830 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -36.666 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -550.296606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.296606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.859035 (E_RNA) where: Base-Base interactions energy: -409.305 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.748 local terms energy: -142.806268 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -41.371 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -571.277452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.277452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.020440 (E_RNA) where: Base-Base interactions energy: -423.815 where: short stacking energy: -158.001 Base-Backbone interact. energy: 0.779 local terms energy: -151.984820 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -44.542 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: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -535.032169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.032169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858154 (E_RNA) where: Base-Base interactions energy: -398.774 where: short stacking energy: -149.771 Base-Backbone interact. energy: -1.034 local terms energy: -142.050955 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -505.685554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.685554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.907769 (E_RNA) where: Base-Base interactions energy: -376.054 where: short stacking energy: -146.106 Base-Backbone interact. energy: -0.291 local terms energy: -139.561994 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -514.984134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.984134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.862023 (E_RNA) where: Base-Base interactions energy: -379.196 where: short stacking energy: -143.659 Base-Backbone interact. energy: 1.535 local terms energy: -139.200675 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 1.878 (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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -504.532929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.532929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.699089 (E_RNA) where: Base-Base interactions energy: -373.021 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.600 local terms energy: -137.078166 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -40.556 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -481.904982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.904982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.955910 (E_RNA) where: Base-Base interactions energy: -355.530 where: short stacking energy: -144.216 Base-Backbone interact. energy: -0.552 local terms energy: -135.874316 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -44.387 Dist. restrs. and SS energy: 10.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -441.586348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.586348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.727890 (E_RNA) where: Base-Base interactions energy: -321.987 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.637 local terms energy: -127.103929 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 8.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -406.152652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.152652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.449420 (E_RNA) where: Base-Base interactions energy: -303.064 where: short stacking energy: -105.916 Base-Backbone interact. energy: -0.574 local terms energy: -110.811762 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -615.000334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.000334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.132338 (E_RNA) where: Base-Base interactions energy: -452.253 where: short stacking energy: -177.038 Base-Backbone interact. energy: -0.000 local terms energy: -162.878876 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -587.840589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.840589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.421233 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.456 local terms energy: -158.312477 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -43.499 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -560.206968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.206968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.784085 (E_RNA) where: Base-Base interactions energy: -418.533 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.532 local terms energy: -142.719456 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 1.577 (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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -533.187581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.187581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.620676 (E_RNA) where: Base-Base interactions energy: -397.858 where: short stacking energy: -147.531 Base-Backbone interact. energy: -0.608 local terms energy: -139.155601 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -40.438 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: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -502.492505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.492505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.849974 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.051 local terms energy: -121.718498 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -37.684 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: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -508.759737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.759737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.402642 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.438 local terms energy: -147.301860 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -25.060 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -42.907 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -515.671330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.671330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.724729 (E_RNA) where: Base-Base interactions energy: -379.439 where: short stacking energy: -141.279 Base-Backbone interact. energy: 2.093 local terms energy: -139.378738 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -36.898 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: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -450.178572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.178572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.058689 (E_RNA) where: Base-Base interactions energy: -323.418 where: short stacking energy: -133.614 Base-Backbone interact. energy: -0.671 local terms energy: -137.970244 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 11.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -495.489595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.489595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.765925 (E_RNA) where: Base-Base interactions energy: -364.569 where: short stacking energy: -139.726 Base-Backbone interact. energy: -0.269 local terms energy: -138.320044 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -364.332764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.332764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.360326 (E_RNA) where: Base-Base interactions energy: -266.884 where: short stacking energy: -100.220 Base-Backbone interact. energy: -0.064 local terms energy: -108.412245 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 11.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -586.438186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.438186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633250 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -155.320 Base-Backbone interact. energy: -0.569 local terms energy: -153.552772 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -45.229 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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -611.786432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.786432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.854926 (E_RNA) where: Base-Base interactions energy: -453.081 where: short stacking energy: -173.261 Base-Backbone interact. energy: -0.045 local terms energy: -158.729453 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -49.755 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: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -549.808980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.700354 (E_RNA) where: Base-Base interactions energy: -413.256 where: short stacking energy: -153.664 Base-Backbone interact. energy: -1.067 local terms energy: -136.377994 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -534.585924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.585924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.666390 (E_RNA) where: Base-Base interactions energy: -390.984 where: short stacking energy: -149.859 Base-Backbone interact. energy: -0.494 local terms energy: -148.188646 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 5.080 (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: 26 Temperature: 1.100000 Total energy: -512.305869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.305869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.402582 (E_RNA) where: Base-Base interactions energy: -365.593 where: short stacking energy: -141.129 Base-Backbone interact. energy: -0.537 local terms energy: -153.272777 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -508.054313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.054313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.082656 (E_RNA) where: Base-Base interactions energy: -387.161 where: short stacking energy: -141.293 Base-Backbone interact. energy: 0.679 local terms energy: -127.600858 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -449.229336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.229336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.522951 (E_RNA) where: Base-Base interactions energy: -316.753 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.851 local terms energy: -141.918649 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 10.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -492.537203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.537203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.313285 (E_RNA) where: Base-Base interactions energy: -372.525 where: short stacking energy: -139.628 Base-Backbone interact. energy: -0.297 local terms energy: -121.491523 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -34.298 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: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -486.124900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.124900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.601840 (E_RNA) where: Base-Base interactions energy: -378.362 where: short stacking energy: -136.189 Base-Backbone interact. energy: 0.718 local terms energy: -111.079163 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -384.297286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.297286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.610894 (E_RNA) where: Base-Base interactions energy: -276.345 where: short stacking energy: -107.799 Base-Backbone interact. energy: 1.470 local terms energy: -119.735760 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -31.255 Dist. restrs. and SS energy: 10.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -587.656766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.656766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.129594 (E_RNA) where: Base-Base interactions energy: -430.827 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.409 local terms energy: -156.893723 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -46.232 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: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -567.898550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.898550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.425280 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -158.527 Base-Backbone interact. energy: 0.804 local terms energy: -138.602087 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -40.213 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: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -600.776072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.776072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.853467 (E_RNA) where: Base-Base interactions energy: -440.647 where: short stacking energy: -168.786 Base-Backbone interact. energy: -0.001 local terms energy: -160.205897 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -550.108732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.108732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.748877 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -147.939 Base-Backbone interact. energy: -0.803 local terms energy: -138.407938 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -41.172 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: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -515.100739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.100739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.668817 (E_RNA) where: Base-Base interactions energy: -386.174 where: short stacking energy: -141.605 Base-Backbone interact. energy: -0.239 local terms energy: -130.256187 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -37.771 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: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -508.631912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.631912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.729536 (E_RNA) where: Base-Base interactions energy: -378.148 where: short stacking energy: -146.183 Base-Backbone interact. energy: -0.753 local terms energy: -134.828409 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -37.637 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -455.425268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.425268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.197008 (E_RNA) where: Base-Base interactions energy: -344.461 where: short stacking energy: -136.244 Base-Backbone interact. energy: -0.876 local terms energy: -120.816875 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 9.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -502.380256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.380256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.021485 (E_RNA) where: Base-Base interactions energy: -388.718 where: short stacking energy: -137.080 Base-Backbone interact. energy: 0.047 local terms energy: -115.350036 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -34.667 Dist. restrs. and SS energy: 1.641 (S_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: 27 Temperature: 1.300000 Total energy: -458.221041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.221041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.502803 (E_RNA) where: Base-Base interactions energy: -349.016 where: short stacking energy: -125.645 Base-Backbone interact. energy: -0.703 local terms energy: -113.783408 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -38.102 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: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -406.933040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.933040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.467921 (E_RNA) where: Base-Base interactions energy: -304.676 where: short stacking energy: -113.494 Base-Backbone interact. energy: 1.261 local terms energy: -115.053684 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 11.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -583.111404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.111404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.325648 (E_RNA) where: Base-Base interactions energy: -439.027 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.449 local terms energy: -143.849920 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -42.797 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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -569.519338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.295586 (E_RNA) where: Base-Base interactions energy: -426.265 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.094 local terms energy: -145.937108 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -604.590887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.590887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.777971 (E_RNA) where: Base-Base interactions energy: -440.331 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.280 local terms energy: -164.167088 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.783 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: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -546.657091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.657091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.764884 (E_RNA) where: Base-Base interactions energy: -411.117 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.608 local terms energy: -136.039580 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -41.837 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -511.389142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.389142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.364991 (E_RNA) where: Base-Base interactions energy: -375.457 where: short stacking energy: -142.279 Base-Backbone interact. energy: 0.164 local terms energy: -145.072755 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 8.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -522.568943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.568943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.020982 (E_RNA) where: Base-Base interactions energy: -395.755 where: short stacking energy: -148.834 Base-Backbone interact. energy: 0.672 local terms energy: -134.937683 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -519.502367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.502367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.429379 (E_RNA) where: Base-Base interactions energy: -392.378 where: short stacking energy: -147.590 Base-Backbone interact. energy: -0.208 local terms energy: -128.843329 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -37.568 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: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -432.672236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.672236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.169349 (E_RNA) where: Base-Base interactions energy: -326.342 where: short stacking energy: -127.009 Base-Backbone interact. energy: 1.388 local terms energy: -120.326237 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 12.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -488.789569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.789569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.208955 (E_RNA) where: Base-Base interactions energy: -372.245 where: short stacking energy: -129.308 Base-Backbone interact. energy: -0.004 local terms energy: -118.732709 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -389.911047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.911047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.654687 (E_RNA) where: Base-Base interactions energy: -297.525 where: short stacking energy: -108.618 Base-Backbone interact. energy: 0.242 local terms energy: -97.412748 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -576.190295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.190295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.584839 (E_RNA) where: Base-Base interactions energy: -425.715 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.315 local terms energy: -151.555276 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -44.580 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: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -619.813949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.813949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.924520 (E_RNA) where: Base-Base interactions energy: -452.990 where: short stacking energy: -179.541 Base-Backbone interact. energy: -0.296 local terms energy: -166.638901 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -52.820 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -568.461508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.461508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.916123 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.397 local terms energy: -143.536161 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -43.911 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: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -529.147209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.147209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.713867 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -154.560 Base-Backbone interact. energy: 1.940 local terms energy: -146.752826 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 6.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -544.817490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.817490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.408226 (E_RNA) where: Base-Base interactions energy: -420.115 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.502 local terms energy: -126.790538 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -37.559 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: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -507.997453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.997453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.378595 (E_RNA) where: Base-Base interactions energy: -379.252 where: short stacking energy: -142.729 Base-Backbone interact. energy: -0.362 local terms energy: -132.764648 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -519.382049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.382049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.912065 (E_RNA) where: Base-Base interactions energy: -385.997 where: short stacking energy: -140.166 Base-Backbone interact. energy: 0.712 local terms energy: -136.626848 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -499.293864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.293864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.713013 (E_RNA) where: Base-Base interactions energy: -366.993 where: short stacking energy: -138.808 Base-Backbone interact. energy: -0.304 local terms energy: -134.416472 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 2.419 (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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -433.824150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.824150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.549692 (E_RNA) where: Base-Base interactions energy: -316.291 where: short stacking energy: -122.134 Base-Backbone interact. energy: -0.884 local terms energy: -128.616520 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -32.190 Dist. restrs. and SS energy: 10.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -389.532571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.532571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.993342 (E_RNA) where: Base-Base interactions energy: -295.365 where: short stacking energy: -102.346 Base-Backbone interact. energy: 0.036 local terms energy: -109.663795 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 15.461 (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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -622.598292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.598292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.720816 (E_RNA) where: Base-Base interactions energy: -457.686 where: short stacking energy: -177.673 Base-Backbone interact. energy: -0.005 local terms energy: -165.029852 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -565.284231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.284231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.620535 (E_RNA) where: Base-Base interactions energy: -418.803 where: short stacking energy: -153.257 Base-Backbone interact. energy: 0.601 local terms energy: -147.418442 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -41.719 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: 30 Temperature: 1.000000 Total energy: -578.575257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.575257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.686054 (E_RNA) where: Base-Base interactions energy: -426.181 where: short stacking energy: -155.951 Base-Backbone interact. energy: -0.201 local terms energy: -152.303221 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -521.268721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.268721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.682856 (E_RNA) where: Base-Base interactions energy: -378.026 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.427 local terms energy: -147.230524 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -41.779 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -552.011419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.011419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.999512 (E_RNA) where: Base-Base interactions energy: -416.004 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.421 local terms energy: -139.575111 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -507.519025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.519025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.199514 (E_RNA) where: Base-Base interactions energy: -372.920 where: short stacking energy: -138.857 Base-Backbone interact. energy: -0.422 local terms energy: -135.858337 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -501.091836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.091836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.884280 (E_RNA) where: Base-Base interactions energy: -359.125 where: short stacking energy: -136.169 Base-Backbone interact. energy: -0.415 local terms energy: -145.343796 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -45.058 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -499.812793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.812793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.235484 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -136.819 Base-Backbone interact. energy: -0.922 local terms energy: -122.140966 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -389.010467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.010467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.545686 (E_RNA) where: Base-Base interactions energy: -289.122 where: short stacking energy: -103.496 Base-Backbone interact. energy: 0.295 local terms energy: -104.718527 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -24.827 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -23.967 Dist. restrs. and SS energy: 4.535 (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: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -425.745421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.745421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.462371 (E_RNA) where: Base-Base interactions energy: -325.815 where: short stacking energy: -117.058 Base-Backbone interact. energy: 1.286 local terms energy: -112.933145 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 11.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -617.277582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.277582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.456698 (E_RNA) where: Base-Base interactions energy: -454.245 where: short stacking energy: -174.184 Base-Backbone interact. energy: -0.000 local terms energy: -163.211051 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -571.226623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.226623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.415929 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -166.651 Base-Backbone interact. energy: -0.303 local terms energy: -148.150788 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 3.189 (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: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -579.726084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.726084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.023246 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.149 local terms energy: -152.816587 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -566.814341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.814341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.357168 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -155.938 Base-Backbone interact. energy: 0.408 local terms energy: -155.027142 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -508.200500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.200500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.044212 (E_RNA) where: Base-Base interactions energy: -373.617 where: short stacking energy: -141.082 Base-Backbone interact. energy: -0.546 local terms energy: -139.881100 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -40.741 Dist. restrs. and SS energy: 5.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -506.306682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.306682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.666024 (E_RNA) where: Base-Base interactions energy: -364.025 where: short stacking energy: -132.149 Base-Backbone interact. energy: -0.882 local terms energy: -145.759323 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 4.359 (S_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: 31 Temperature: 1.200000 Total energy: -491.702920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.702920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.980539 (E_RNA) where: Base-Base interactions energy: -368.702 where: short stacking energy: -132.866 Base-Backbone interact. energy: 1.504 local terms energy: -128.782070 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 4.278 (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: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -511.159665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.159665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.584165 (E_RNA) where: Base-Base interactions energy: -383.245 where: short stacking energy: -140.703 Base-Backbone interact. energy: 0.678 local terms energy: -129.017849 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -39.898 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: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -401.568437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.568437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.964955 (E_RNA) where: Base-Base interactions energy: -299.900 where: short stacking energy: -108.495 Base-Backbone interact. energy: 0.843 local terms energy: -109.907931 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -28.181 Dist. restrs. and SS energy: 7.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -413.254797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.254797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.841660 (E_RNA) where: Base-Base interactions energy: -320.216 where: short stacking energy: -112.554 Base-Backbone interact. energy: -0.975 local terms energy: -98.473661 where: bonds (distance) C4'-P energy: -6.958 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -623.842322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.842322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.166782 (E_RNA) where: Base-Base interactions energy: -448.737 where: short stacking energy: -173.927 Base-Backbone interact. energy: -0.000 local terms energy: -175.428880 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -574.939053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.939053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.640961 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.492 local terms energy: -152.925642 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -580.051540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.051540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165314 (E_RNA) where: Base-Base interactions energy: -432.690 where: short stacking energy: -162.632 Base-Backbone interact. energy: -0.109 local terms energy: -147.366235 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -560.690570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.690570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.099699 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.522 local terms energy: -147.977356 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 3.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -512.888020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.888020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.718674 (E_RNA) where: Base-Base interactions energy: -380.809 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.434 local terms energy: -137.475740 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. 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: -511.575385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.575385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.365519 (E_RNA) where: Base-Base interactions energy: -381.859 where: short stacking energy: -130.669 Base-Backbone interact. energy: 0.237 local terms energy: -131.743525 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -505.793433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.793433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.672052 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.051 local terms energy: -126.366474 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -498.251870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.251870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.578315 (E_RNA) where: Base-Base interactions energy: -368.151 where: short stacking energy: -138.017 Base-Backbone interact. energy: -0.471 local terms energy: -132.956611 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -425.577387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.577387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.007170 (E_RNA) where: Base-Base interactions energy: -307.674 where: short stacking energy: -115.998 Base-Backbone interact. energy: -1.868 local terms energy: -127.547215 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 10.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -374.798952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.798952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.723998 (E_RNA) where: Base-Base interactions energy: -278.891 where: short stacking energy: -111.759 Base-Backbone interact. energy: 0.648 local terms energy: -106.480744 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 9.925 (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: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -623.282881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.282881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.346011 (E_RNA) where: Base-Base interactions energy: -450.660 where: short stacking energy: -171.601 Base-Backbone interact. energy: -0.002 local terms energy: -172.683718 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -589.387374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.387374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.639141 (E_RNA) where: Base-Base interactions energy: -431.642 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.149 local terms energy: -157.847600 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -570.604561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.604561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.024394 (E_RNA) where: Base-Base interactions energy: -414.675 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.243 local terms energy: -159.106629 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: 3.420 (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: 9 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -563.738264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.738264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.493936 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -163.060 Base-Backbone interact. energy: -1.089 local terms energy: -145.436639 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -521.046915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.046915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.924344 (E_RNA) where: Base-Base interactions energy: -390.842 where: short stacking energy: -140.857 Base-Backbone interact. energy: -0.256 local terms energy: -130.826266 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -38.206 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -521.921356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.921356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.180684 (E_RNA) where: Base-Base interactions energy: -390.358 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.120 local terms energy: -132.702130 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -35.926 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: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -493.873488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.873488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.913307 (E_RNA) where: Base-Base interactions energy: -359.803 where: short stacking energy: -136.732 Base-Backbone interact. energy: -1.250 local terms energy: -140.860165 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 8.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -503.483200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.483200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.935672 (E_RNA) where: Base-Base interactions energy: -380.642 where: short stacking energy: -141.249 Base-Backbone interact. energy: 2.064 local terms energy: -127.357252 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -17.867 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -438.311169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.311169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.387758 (E_RNA) where: Base-Base interactions energy: -322.370 where: short stacking energy: -130.486 Base-Backbone interact. energy: -0.808 local terms energy: -125.210473 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 8.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -356.368748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.368748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.887484 (E_RNA) where: Base-Base interactions energy: -263.101 where: short stacking energy: -111.338 Base-Backbone interact. energy: -0.034 local terms energy: -104.752161 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 11.519 (S_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: 34 Temperature: 0.900000 Total energy: -622.655984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.655984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.884927 (E_RNA) where: Base-Base interactions energy: -446.311 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.043 local terms energy: -176.530508 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -51.006 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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -593.072488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.072488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.380458 (E_RNA) where: Base-Base interactions energy: -440.917 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.109 local terms energy: -152.354285 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -45.383 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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -574.316310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.316310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.773843 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.299 local terms energy: -153.147082 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -42.314 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: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -566.809857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.809857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817090 (E_RNA) where: Base-Base interactions energy: -419.390 where: short stacking energy: -156.698 Base-Backbone interact. energy: 0.050 local terms energy: -148.476980 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -543.122855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.122855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.394697 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -150.479 Base-Backbone interact. energy: -1.097 local terms energy: -124.792098 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -40.171 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: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -515.275642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.275642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.969735 (E_RNA) where: Base-Base interactions energy: -386.860 where: short stacking energy: -145.737 Base-Backbone interact. energy: -0.039 local terms energy: -130.071303 where: bonds (distance) C4'-P energy: -16.423 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 1.694 (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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -519.437793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.437793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.056178 (E_RNA) where: Base-Base interactions energy: -405.269 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.655 local terms energy: -114.132362 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -34.529 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: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -494.032618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.032618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.513276 (E_RNA) where: Base-Base interactions energy: -367.302 where: short stacking energy: -137.049 Base-Backbone interact. energy: -0.628 local terms energy: -134.583222 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 8.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -400.126576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.126576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.139337 (E_RNA) where: Base-Base interactions energy: -286.310 where: short stacking energy: -108.740 Base-Backbone interact. energy: -0.316 local terms energy: -125.513176 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 12.013 (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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -415.722420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.722420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.762610 (E_RNA) where: Base-Base interactions energy: -311.936 where: short stacking energy: -117.998 Base-Backbone interact. energy: 1.341 local terms energy: -121.282460 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 16.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -623.519339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.519339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.603394 (E_RNA) where: Base-Base interactions energy: -459.078 where: short stacking energy: -178.113 Base-Backbone interact. energy: -0.001 local terms energy: -164.524033 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -49.966 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: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -585.535100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.535100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.647048 (E_RNA) where: Base-Base interactions energy: -431.211 where: short stacking energy: -165.071 Base-Backbone interact. energy: -1.069 local terms energy: -153.366775 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -46.531 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -575.856026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.856026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.930352 (E_RNA) where: Base-Base interactions energy: -435.348 where: short stacking energy: -163.876 Base-Backbone interact. energy: -0.135 local terms energy: -140.447531 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -44.699 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: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -550.692439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.692439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.882318 (E_RNA) where: Base-Base interactions energy: -415.341 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.514 local terms energy: -135.027269 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -42.256 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: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -543.971641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.971641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.597229 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -155.647 Base-Backbone interact. energy: -1.010 local terms energy: -128.356943 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -37.778 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: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -526.639380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.639380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.984885 (E_RNA) where: Base-Base interactions energy: -386.082 where: short stacking energy: -148.003 Base-Backbone interact. energy: 0.516 local terms energy: -143.418995 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -536.830624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.830624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.132802 (E_RNA) where: Base-Base interactions energy: -409.940 where: short stacking energy: -149.440 Base-Backbone interact. energy: -0.202 local terms energy: -127.991305 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -503.475995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.475995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.068875 (E_RNA) where: Base-Base interactions energy: -376.955 where: short stacking energy: -134.176 Base-Backbone interact. energy: -0.713 local terms energy: -129.401745 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -38.488 Dist. restrs. and SS energy: 3.593 (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: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -404.738381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.738381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.507772 (E_RNA) where: Base-Base interactions energy: -304.213 where: short stacking energy: -117.436 Base-Backbone interact. energy: 2.038 local terms energy: -108.332675 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 5.769 (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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -422.135679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.135679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.539531 (E_RNA) where: Base-Base interactions energy: -324.477 where: short stacking energy: -123.190 Base-Backbone interact. energy: -0.291 local terms energy: -110.771614 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 13.404 (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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -617.198953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.198953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.617540 (E_RNA) where: Base-Base interactions energy: -453.004 where: short stacking energy: -173.048 Base-Backbone interact. energy: -0.041 local terms energy: -164.572194 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -51.224 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: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -580.241519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.241519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.319513 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.972 local terms energy: -155.321462 where: bonds (distance) C4'-P energy: -31.802 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -45.582 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: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -568.757868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.757868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.079001 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -158.043 Base-Backbone interact. energy: 0.985 local terms energy: -142.358632 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -45.248 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -568.152353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.152353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585815 (E_RNA) where: Base-Base interactions energy: -429.493 where: short stacking energy: -163.100 Base-Backbone interact. energy: 0.399 local terms energy: -139.491875 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -45.335 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: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -545.697756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.697756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.348388 (E_RNA) where: Base-Base interactions energy: -411.105 where: short stacking energy: -148.386 Base-Backbone interact. energy: 0.483 local terms energy: -135.727010 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -39.602 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: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -506.911473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.911473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.165241 (E_RNA) where: Base-Base interactions energy: -389.676 where: short stacking energy: -144.757 Base-Backbone interact. energy: 3.588 local terms energy: -123.194756 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -515.755955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.755955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.957772 (E_RNA) where: Base-Base interactions energy: -387.581 where: short stacking energy: -144.444 Base-Backbone interact. energy: 1.003 local terms energy: -133.379936 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -500.462899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.462899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.584151 (E_RNA) where: Base-Base interactions energy: -369.110 where: short stacking energy: -139.107 Base-Backbone interact. energy: 0.084 local terms energy: -136.558425 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -36.521 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -439.761479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.761479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.404729 (E_RNA) where: Base-Base interactions energy: -323.536 where: short stacking energy: -126.591 Base-Backbone interact. energy: -2.224 local terms energy: -121.720839 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -397.070997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.070997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.637287 (E_RNA) where: Base-Base interactions energy: -293.135 where: short stacking energy: -107.023 Base-Backbone interact. energy: 4.756 local terms energy: -116.258718 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -619.624039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.624039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.700472 (E_RNA) where: Base-Base interactions energy: -445.277 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.000 local terms energy: -174.422631 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -27.680 tors. eta vs tors. theta energy: -51.896 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: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -580.655369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.655369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.744627 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -163.274 Base-Backbone interact. energy: -0.551 local terms energy: -148.867855 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -43.279 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: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -578.950521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.950521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.031970 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.847 local terms energy: -142.721900 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -43.874 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: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -574.516626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.516626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.756087 (E_RNA) where: Base-Base interactions energy: -427.666 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.372 local terms energy: -146.717592 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -46.278 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -544.085333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.085333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.791048 (E_RNA) where: Base-Base interactions energy: -409.133 where: short stacking energy: -158.352 Base-Backbone interact. energy: 0.870 local terms energy: -136.527428 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -40.970 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -529.814701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.814701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.085773 (E_RNA) where: Base-Base interactions energy: -396.589 where: short stacking energy: -145.873 Base-Backbone interact. energy: -0.555 local terms energy: -133.941892 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -515.235383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.235383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.301893 (E_RNA) where: Base-Base interactions energy: -381.506 where: short stacking energy: -139.613 Base-Backbone interact. energy: -0.037 local terms energy: -135.758184 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -502.500401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.500401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.970057 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.980 local terms energy: -133.718005 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 4.470 (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: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -415.681660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.681660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.871452 (E_RNA) where: Base-Base interactions energy: -306.419 where: short stacking energy: -128.918 Base-Backbone interact. energy: -0.373 local terms energy: -121.103987 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -398.818785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.818785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.590384 (E_RNA) where: Base-Base interactions energy: -289.216 where: short stacking energy: -96.453 Base-Backbone interact. energy: 1.064 local terms energy: -117.438742 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -21.997 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -618.876012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.876012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.020462 (E_RNA) where: Base-Base interactions energy: -453.103 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.007 local terms energy: -165.910756 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -51.130 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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -581.038277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.038277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.643018 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -160.649 Base-Backbone interact. energy: -1.474 local terms energy: -155.205651 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -43.782 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: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -570.914699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.914699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.382955 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.390 local terms energy: -149.781260 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -43.829 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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -573.511898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.511898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.655423 (E_RNA) where: Base-Base interactions energy: -432.281 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.845 local terms energy: -140.529555 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -533.434824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.434824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.105959 (E_RNA) where: Base-Base interactions energy: -396.178 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.791 local terms energy: -139.136855 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -40.681 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -538.503226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.503226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.408032 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.752 local terms energy: -139.349086 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -37.570 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: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -522.315407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.315407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.874090 (E_RNA) where: Base-Base interactions energy: -381.973 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.886 local terms energy: -141.014496 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 1.559 (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: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -507.306290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.306290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758653 (E_RNA) where: Base-Base interactions energy: -378.713 where: short stacking energy: -141.552 Base-Backbone interact. energy: 3.256 local terms energy: -136.302083 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -423.289604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.289604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.962947 (E_RNA) where: Base-Base interactions energy: -310.255 where: short stacking energy: -113.195 Base-Backbone interact. energy: 1.023 local terms energy: -118.730418 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -33.904 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: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -406.379099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.379099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.220403 (E_RNA) where: Base-Base interactions energy: -304.932 where: short stacking energy: -110.928 Base-Backbone interact. energy: 0.443 local terms energy: -105.730978 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -24.678 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: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -614.381199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.381199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.693984 (E_RNA) where: Base-Base interactions energy: -445.724 where: short stacking energy: -169.771 Base-Backbone interact. energy: -0.000 local terms energy: -168.969997 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.369 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -594.004649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.004649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.389463 (E_RNA) where: Base-Base interactions energy: -437.166 where: short stacking energy: -167.132 Base-Backbone interact. energy: -0.198 local terms energy: -157.025769 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -45.357 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: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -576.454286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.454286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.676239 (E_RNA) where: Base-Base interactions energy: -429.670 where: short stacking energy: -165.407 Base-Backbone interact. energy: -0.652 local terms energy: -146.354136 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -44.032 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: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -552.584383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.584383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.306085 (E_RNA) where: Base-Base interactions energy: -410.125 where: short stacking energy: -149.240 Base-Backbone interact. energy: -0.272 local terms energy: -143.909210 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -41.048 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: 5, replica: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -567.897014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.897014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.353215 (E_RNA) where: Base-Base interactions energy: -431.091 where: short stacking energy: -159.669 Base-Backbone interact. energy: 4.439 local terms energy: -141.701305 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -522.610428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.610428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.215241 (E_RNA) where: Base-Base interactions energy: -390.774 where: short stacking energy: -139.192 Base-Backbone interact. energy: -0.001 local terms energy: -133.477208 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -554.622303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.622303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.889506 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -150.146 Base-Backbone interact. energy: 1.805 local terms energy: -141.171589 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -40.288 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: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -475.083945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.083945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.948106 (E_RNA) where: Base-Base interactions energy: -351.318 where: short stacking energy: -126.929 Base-Backbone interact. energy: 2.508 local terms energy: -128.247372 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -487.367997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.367997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.577777 (E_RNA) where: Base-Base interactions energy: -366.539 where: short stacking energy: -137.169 Base-Backbone interact. energy: -1.130 local terms energy: -122.908762 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -8.347 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -41.554 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -386.229639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.229639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.055274 (E_RNA) where: Base-Base interactions energy: -294.713 where: short stacking energy: -106.321 Base-Backbone interact. energy: 2.185 local terms energy: -98.527544 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -618.764392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.764392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.780435 (E_RNA) where: Base-Base interactions energy: -455.023 where: short stacking energy: -176.684 Base-Backbone interact. energy: -0.001 local terms energy: -163.756380 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -52.848 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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -583.933086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.933086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806164 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.811 local terms energy: -159.734994 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -581.774516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.774516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.025828 (E_RNA) where: Base-Base interactions energy: -424.832 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.250 local terms energy: -156.943632 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -42.620 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: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -552.252532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.252532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.372442 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -153.198 Base-Backbone interact. energy: 1.714 local terms energy: -135.920482 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 3.120 (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: 40 Temperature: 1.100000 Total energy: -558.272874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.272874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337271 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -153.535 Base-Backbone interact. energy: -0.741 local terms energy: -136.266856 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -42.185 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: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -518.780032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.780032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.229480 (E_RNA) where: Base-Base interactions energy: -395.016 where: short stacking energy: -141.432 Base-Backbone interact. energy: -0.513 local terms energy: -124.700097 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -39.225 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -539.388706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.388706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.676832 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -151.664 Base-Backbone interact. energy: 0.375 local terms energy: -128.804576 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -473.576480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.576480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.116542 (E_RNA) where: Base-Base interactions energy: -359.207 where: short stacking energy: -134.932 Base-Backbone interact. energy: 0.882 local terms energy: -120.366409 where: bonds (distance) C4'-P energy: -11.524 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 3.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -489.572472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.572472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.903869 (E_RNA) where: Base-Base interactions energy: -352.896 where: short stacking energy: -129.798 Base-Backbone interact. energy: -0.661 local terms energy: -140.346721 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -39.880 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: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -380.970113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.970113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.788782 (E_RNA) where: Base-Base interactions energy: -276.210 where: short stacking energy: -104.419 Base-Backbone interact. energy: 1.662 local terms energy: -112.240703 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 5.819 (S_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: 41 Temperature: 0.900000 Total energy: -616.079574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.079574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.245524 (E_RNA) where: Base-Base interactions energy: -451.176 where: short stacking energy: -174.570 Base-Backbone interact. energy: -0.002 local terms energy: -165.066848 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.321 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: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -595.641179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.641179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.045845 (E_RNA) where: Base-Base interactions energy: -438.328 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.401 local terms energy: -157.316552 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -46.080 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: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -577.581859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.581859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.979825 (E_RNA) where: Base-Base interactions energy: -427.448 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.944 local terms energy: -149.588439 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -46.054 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: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -574.776592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.776592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.020183 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -155.233 Base-Backbone interact. energy: 0.650 local terms energy: -155.224040 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -44.472 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -537.911736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.911736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.721555 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -145.075 Base-Backbone interact. energy: -0.175 local terms energy: -130.823191 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -538.328979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.328979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.536259 (E_RNA) where: Base-Base interactions energy: -404.416 where: short stacking energy: -150.040 Base-Backbone interact. energy: 0.733 local terms energy: -134.853974 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -40.346 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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -526.833380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.833380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.836999 (E_RNA) where: Base-Base interactions energy: -391.155 where: short stacking energy: -133.956 Base-Backbone interact. energy: 1.240 local terms energy: -137.922070 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -467.418010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.418010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.370477 (E_RNA) where: Base-Base interactions energy: -349.085 where: short stacking energy: -130.315 Base-Backbone interact. energy: 3.526 local terms energy: -128.111553 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 5.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -499.389843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.389843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.975254 (E_RNA) where: Base-Base interactions energy: -375.359 where: short stacking energy: -138.830 Base-Backbone interact. energy: -0.319 local terms energy: -131.297757 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -37.171 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: 10, replica: 7 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -389.239313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.239313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.110951 (E_RNA) where: Base-Base interactions energy: -292.248 where: short stacking energy: -103.022 Base-Backbone interact. energy: 0.813 local terms energy: -102.676415 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 4.872 (S_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: 42 Temperature: 0.900000 Total energy: -616.563022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.563022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.022566 (E_RNA) where: Base-Base interactions energy: -443.892 where: short stacking energy: -170.442 Base-Backbone interact. energy: -0.712 local terms energy: -172.418615 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -50.267 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: 42 Temperature: 0.950000 Total energy: -589.792954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.792954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.176968 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.738 local terms energy: -159.054073 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -580.364660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.364660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.416895 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -158.039 Base-Backbone interact. energy: -0.393 local terms energy: -146.250097 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -577.269144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.269144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.604107 (E_RNA) where: Base-Base interactions energy: -429.526 where: short stacking energy: -165.377 Base-Backbone interact. energy: -0.748 local terms energy: -147.330192 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -42.496 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: 42 Temperature: 1.100000 Total energy: -545.082656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.082656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.605105 (E_RNA) where: Base-Base interactions energy: -408.006 where: short stacking energy: -146.699 Base-Backbone interact. energy: 2.428 local terms energy: -142.027054 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -529.621013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.621013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.082907 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -145.676 Base-Backbone interact. energy: -0.149 local terms energy: -142.109169 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -484.543722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.543722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.043232 (E_RNA) where: Base-Base interactions energy: -373.469 where: short stacking energy: -131.160 Base-Backbone interact. energy: 0.768 local terms energy: -113.342217 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -35.013 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: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -496.047407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.047407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.007939 (E_RNA) where: Base-Base interactions energy: -369.041 where: short stacking energy: -140.508 Base-Backbone interact. energy: 0.085 local terms energy: -131.052029 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -504.280835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.280835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.655500 (E_RNA) where: Base-Base interactions energy: -380.729 where: short stacking energy: -141.037 Base-Backbone interact. energy: -1.153 local terms energy: -129.773452 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 7.375 (S_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: 42 Temperature: 1.350000 Total energy: -392.015303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.015303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.376873 (E_RNA) where: Base-Base interactions energy: -292.969 where: short stacking energy: -103.583 Base-Backbone interact. energy: 12.198 local terms energy: -119.605380 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -25.415 Dist. restrs. and SS energy: 8.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -620.816678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.816678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.228453 (E_RNA) where: Base-Base interactions energy: -452.170 where: short stacking energy: -175.660 Base-Backbone interact. energy: -0.001 local terms energy: -169.057472 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -51.704 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: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -583.373486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.373486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.648746 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -156.511 Base-Backbone interact. energy: 0.573 local terms energy: -157.809202 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -43.984 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: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -574.805933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.805933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.891424 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -159.531 Base-Backbone interact. energy: -0.700 local terms energy: -148.315353 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -27.003 tors. eta vs tors. theta energy: -40.651 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: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -584.574510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.574510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.819754 (E_RNA) where: Base-Base interactions energy: -430.545 where: short stacking energy: -167.433 Base-Backbone interact. energy: -1.407 local terms energy: -152.868365 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -551.417905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.417905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871712 (E_RNA) where: Base-Base interactions energy: -410.631 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.367 local terms energy: -140.873192 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -43.706 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -543.506285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.506285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.956023 (E_RNA) where: Base-Base interactions energy: -401.573 where: short stacking energy: -151.758 Base-Backbone interact. energy: -0.082 local terms energy: -142.300851 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -38.665 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: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -513.369024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.369024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.961121 (E_RNA) where: Base-Base interactions energy: -380.535 where: short stacking energy: -136.136 Base-Backbone interact. energy: -0.197 local terms energy: -136.228982 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 3.592 (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: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -489.555690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.555690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.908073 (E_RNA) where: Base-Base interactions energy: -355.990 where: short stacking energy: -136.190 Base-Backbone interact. energy: -0.120 local terms energy: -136.616099 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -499.276387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.276387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.844274 (E_RNA) where: Base-Base interactions energy: -386.928 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.314 local terms energy: -117.602088 where: bonds (distance) C4'-P energy: -12.738 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -384.929013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.929013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.749082 (E_RNA) where: Base-Base interactions energy: -277.529 where: short stacking energy: -92.826 Base-Backbone interact. energy: -0.430 local terms energy: -114.789466 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 7.820 (S_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: 44 Temperature: 0.900000 Total energy: -576.434253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.153495 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -160.083 Base-Backbone interact. energy: 0.053 local terms energy: -149.265733 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -45.257 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: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -610.654036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.654036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.855974 (E_RNA) where: Base-Base interactions energy: -449.950 where: short stacking energy: -170.549 Base-Backbone interact. energy: -0.000 local terms energy: -160.905562 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.329 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: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -586.198786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.198786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.525655 (E_RNA) where: Base-Base interactions energy: -429.838 where: short stacking energy: -163.984 Base-Backbone interact. energy: -1.511 local terms energy: -155.176812 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -573.968459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.113310 (E_RNA) where: Base-Base interactions energy: -427.198 where: short stacking energy: -160.739 Base-Backbone interact. energy: 1.873 local terms energy: -148.789184 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -558.062885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.254264 (E_RNA) where: Base-Base interactions energy: -420.148 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.720 local terms energy: -140.386206 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 3.191 (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: 44 Temperature: 1.150000 Total energy: -536.630627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.630627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.337670 (E_RNA) where: Base-Base interactions energy: -388.220 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.324 local terms energy: -148.793310 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -39.155 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: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -509.373893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.373893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.445811 (E_RNA) where: Base-Base interactions energy: -380.094 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.046 local terms energy: -130.305825 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -506.889787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.889787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.465894 (E_RNA) where: Base-Base interactions energy: -386.812 where: short stacking energy: -143.486 Base-Backbone interact. energy: -0.113 local terms energy: -129.540553 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 9.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -507.605972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.605972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.174252 (E_RNA) where: Base-Base interactions energy: -372.817 where: short stacking energy: -133.715 Base-Backbone interact. energy: 0.671 local terms energy: -142.027425 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 6.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -391.033113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.033113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.439357 (E_RNA) where: Base-Base interactions energy: -296.968 where: short stacking energy: -109.733 Base-Backbone interact. energy: 1.234 local terms energy: -99.705251 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -582.064161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.064161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.186529 (E_RNA) where: Base-Base interactions energy: -431.472 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.484 local terms energy: -150.230087 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -605.282416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.282416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.404442 (E_RNA) where: Base-Base interactions energy: -449.551 where: short stacking energy: -175.495 Base-Backbone interact. energy: -0.002 local terms energy: -155.851711 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -49.764 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: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -590.671897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.671897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.970218 (E_RNA) where: Base-Base interactions energy: -437.411 where: short stacking energy: -169.688 Base-Backbone interact. energy: 0.017 local terms energy: -153.576541 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -45.472 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: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -555.576027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.576027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.130860 (E_RNA) where: Base-Base interactions energy: -423.110 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.409 local terms energy: -132.611761 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -45.400 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: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -564.316054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.316054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.593051 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.386 local terms energy: -146.496434 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -40.490 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: 45 Temperature: 1.150000 Total energy: -535.956299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.956299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.906176 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -154.382 Base-Backbone interact. energy: 1.090 local terms energy: -130.301876 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -37.821 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: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -499.078994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.078994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.177489 (E_RNA) where: Base-Base interactions energy: -362.525 where: short stacking energy: -142.384 Base-Backbone interact. energy: 1.053 local terms energy: -140.704904 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -532.626796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.626796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.032303 (E_RNA) where: Base-Base interactions energy: -400.765 where: short stacking energy: -151.920 Base-Backbone interact. energy: 0.101 local terms energy: -134.845360 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 2.406 (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: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -519.646009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.646009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.697969 (E_RNA) where: Base-Base interactions energy: -396.051 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.518 local terms energy: -125.129577 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -393.234622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.234622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.704748 (E_RNA) where: Base-Base interactions energy: -299.311 where: short stacking energy: -107.689 Base-Backbone interact. energy: 1.767 local terms energy: -102.160752 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -610.912479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.912479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.040855 (E_RNA) where: Base-Base interactions energy: -447.117 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.576 local terms energy: -163.348428 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.466 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -577.999337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.999337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.325174 (E_RNA) where: Base-Base interactions energy: -430.757 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.271 local terms energy: -147.296693 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -43.426 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: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -582.503639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.828743 (E_RNA) where: Base-Base interactions energy: -429.178 where: short stacking energy: -157.336 Base-Backbone interact. energy: -0.482 local terms energy: -153.168990 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -44.670 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: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -569.032117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.032117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.291597 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -157.508 Base-Backbone interact. energy: -1.697 local terms energy: -142.934604 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -40.372 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: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -550.568289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.568289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.113831 (E_RNA) where: Base-Base interactions energy: -410.726 where: short stacking energy: -149.594 Base-Backbone interact. energy: 0.024 local terms energy: -140.411977 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -40.977 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -560.981149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.981149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.830514 (E_RNA) where: Base-Base interactions energy: -423.701 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.391 local terms energy: -138.595381 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -541.869903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.869903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.819435 (E_RNA) where: Base-Base interactions energy: -399.092 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.300 local terms energy: -145.985850 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -497.841321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.841321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.804406 (E_RNA) where: Base-Base interactions energy: -370.514 where: short stacking energy: -130.539 Base-Backbone interact. energy: -0.102 local terms energy: -129.188828 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -522.928426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.928426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348483 (E_RNA) where: Base-Base interactions energy: -389.144 where: short stacking energy: -140.197 Base-Backbone interact. energy: -0.319 local terms energy: -137.884509 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -43.668 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -394.276338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.276338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.358134 (E_RNA) where: Base-Base interactions energy: -290.375 where: short stacking energy: -106.580 Base-Backbone interact. energy: -0.638 local terms energy: -111.344671 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 8.082 (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: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -599.743558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.743558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.881821 (E_RNA) where: Base-Base interactions energy: -447.814 where: short stacking energy: -163.321 Base-Backbone interact. energy: -0.165 local terms energy: -151.903333 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -46.893 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -591.731791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.731791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.855275 (E_RNA) where: Base-Base interactions energy: -439.429 where: short stacking energy: -164.801 Base-Backbone interact. energy: 1.103 local terms energy: -153.529961 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -581.653026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.653026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.808008 (E_RNA) where: Base-Base interactions energy: -433.671 where: short stacking energy: -158.879 Base-Backbone interact. energy: -0.299 local terms energy: -147.838371 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -48.540 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -573.158873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.158873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.418560 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -157.993 Base-Backbone interact. energy: -1.103 local terms energy: -145.885080 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -44.021 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: 47 Temperature: 1.100000 Total energy: -551.800517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.800517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.071196 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.940 local terms energy: -142.954026 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -556.780737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.780737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.225720 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.091 local terms energy: -131.624690 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -44.625 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: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -560.220441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.220441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.524701 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.784 local terms energy: -138.944814 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -506.478070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.478070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.319586 (E_RNA) where: Base-Base interactions energy: -373.208 where: short stacking energy: -138.850 Base-Backbone interact. energy: 0.392 local terms energy: -135.503605 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -533.366118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.366118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.884201 (E_RNA) where: Base-Base interactions energy: -399.288 where: short stacking energy: -145.369 Base-Backbone interact. energy: -0.493 local terms energy: -134.102665 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -45.788 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -408.776058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.776058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.231508 (E_RNA) where: Base-Base interactions energy: -307.665 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.259 local terms energy: -104.307140 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -24.271 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: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -606.472243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.472243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.794679 (E_RNA) where: Base-Base interactions energy: -451.280 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.001 local terms energy: -155.514199 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -19.765 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -48.307 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: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -593.852491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.852491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.015999 (E_RNA) where: Base-Base interactions energy: -432.107 where: short stacking energy: -161.938 Base-Backbone interact. energy: -0.738 local terms energy: -161.170726 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -45.805 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -583.214413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.702409 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.036 local terms energy: -151.975315 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -50.465 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: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -583.698649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.698649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.932309 (E_RNA) where: Base-Base interactions energy: -419.500 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.485 local terms energy: -163.947106 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -45.662 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: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -567.017466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.017466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170846 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.106 local terms energy: -143.692159 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -548.602564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.602564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.300221 (E_RNA) where: Base-Base interactions energy: -400.671 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.486 local terms energy: -148.143661 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -39.317 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: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -548.736399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.736399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.287547 (E_RNA) where: Base-Base interactions energy: -413.445 where: short stacking energy: -155.312 Base-Backbone interact. energy: 2.924 local terms energy: -138.766322 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -46.083 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: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -515.083813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.083813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.603887 (E_RNA) where: Base-Base interactions energy: -383.815 where: short stacking energy: -143.528 Base-Backbone interact. energy: -0.967 local terms energy: -132.821652 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -549.087611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.087611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.597884 (E_RNA) where: Base-Base interactions energy: -411.101 where: short stacking energy: -153.985 Base-Backbone interact. energy: 0.663 local terms energy: -139.159795 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -388.437201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.437201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.908382 (E_RNA) where: Base-Base interactions energy: -306.344 where: short stacking energy: -105.533 Base-Backbone interact. energy: 3.423 local terms energy: -89.986991 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -615.766539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.766539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.849032 (E_RNA) where: Base-Base interactions energy: -451.793 where: short stacking energy: -173.608 Base-Backbone interact. energy: -0.490 local terms energy: -163.565907 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -28.056 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -594.421456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.421456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.438973 (E_RNA) where: Base-Base interactions energy: -445.281 where: short stacking energy: -160.841 Base-Backbone interact. energy: 0.038 local terms energy: -149.196188 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -583.199366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.199366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.370777 (E_RNA) where: Base-Base interactions energy: -425.066 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.838 local terms energy: -157.467123 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -45.062 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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -583.432619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.432619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.633946 (E_RNA) where: Base-Base interactions energy: -432.424 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.168 local terms energy: -151.041568 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -45.615 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: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -577.111006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.111006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380182 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.572 local terms energy: -156.734014 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -561.957987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.957987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.281447 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -154.657 Base-Backbone interact. energy: -1.633 local terms energy: -144.268661 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -18.563 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -45.324 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -542.520967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.520967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.112517 (E_RNA) where: Base-Base interactions energy: -402.210 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.486 local terms energy: -140.416483 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -41.172 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: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -545.682603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.682603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.213220 (E_RNA) where: Base-Base interactions energy: -417.226 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.281 local terms energy: -128.706490 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -43.553 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: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -495.075989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.075989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.443948 (E_RNA) where: Base-Base interactions energy: -382.628 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.375 local terms energy: -115.441299 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -433.248082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.248082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.049348 (E_RNA) where: Base-Base interactions energy: -316.372 where: short stacking energy: -102.792 Base-Backbone interact. energy: 1.402 local terms energy: -122.079434 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -614.787682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.787682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.894349 (E_RNA) where: Base-Base interactions energy: -447.341 where: short stacking energy: -170.701 Base-Backbone interact. energy: -0.001 local terms energy: -167.552585 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -48.987 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: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -595.242227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.242227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.778036 (E_RNA) where: Base-Base interactions energy: -443.299 where: short stacking energy: -170.635 Base-Backbone interact. energy: -0.037 local terms energy: -152.442096 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -50.197 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: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -598.506256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.506256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.571492 (E_RNA) where: Base-Base interactions energy: -441.412 where: short stacking energy: -168.743 Base-Backbone interact. energy: -0.649 local terms energy: -156.510601 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -577.417691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.417691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.668348 (E_RNA) where: Base-Base interactions energy: -428.713 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.010 local terms energy: -150.010839 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -564.203424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.203424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.660325 (E_RNA) where: Base-Base interactions energy: -416.758 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.379 local terms energy: -147.522496 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -46.227 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: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -570.494429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.494429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.614217 (E_RNA) where: Base-Base interactions energy: -414.078 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.304 local terms energy: -156.492790 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -542.720886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.720886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.095342 (E_RNA) where: Base-Base interactions energy: -410.640 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.285 local terms energy: -132.170613 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -560.852462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.852462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.119627 (E_RNA) where: Base-Base interactions energy: -424.534 where: short stacking energy: -159.407 Base-Backbone interact. energy: -0.152 local terms energy: -136.432999 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -45.873 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: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -514.400519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.400519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.891707 (E_RNA) where: Base-Base interactions energy: -380.076 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.477 local terms energy: -135.339152 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -419.365336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.365336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.792553 (E_RNA) where: Base-Base interactions energy: -324.316 where: short stacking energy: -112.903 Base-Backbone interact. energy: 0.446 local terms energy: -101.922950 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 6.427 (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: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -612.550368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.550368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.902776 (E_RNA) where: Base-Base interactions energy: -446.936 where: short stacking energy: -173.850 Base-Backbone interact. energy: -0.052 local terms energy: -165.914759 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -48.421 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -595.389918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.389918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.640080 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -166.656 Base-Backbone interact. energy: -0.572 local terms energy: -153.794008 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -592.658921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.658921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.838004 (E_RNA) where: Base-Base interactions energy: -431.739 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.952 local terms energy: -160.147078 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -45.698 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -574.944027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.944027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.194001 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.043 local terms energy: -153.207540 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -565.274187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.274187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.415329 (E_RNA) where: Base-Base interactions energy: -421.548 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.176 local terms energy: -143.691209 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -554.454915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.454915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.703426 (E_RNA) where: Base-Base interactions energy: -425.798 where: short stacking energy: -163.756 Base-Backbone interact. energy: 0.501 local terms energy: -130.436507 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -533.794180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.794180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.341964 (E_RNA) where: Base-Base interactions energy: -406.252 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.358 local terms energy: -127.731747 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -37.421 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: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -550.335218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.606519 (E_RNA) where: Base-Base interactions energy: -410.933 where: short stacking energy: -151.475 Base-Backbone interact. energy: -0.271 local terms energy: -139.402007 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -533.688133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.688133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.127361 (E_RNA) where: Base-Base interactions energy: -399.002 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.547 local terms energy: -134.578429 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -38.994 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -423.574251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.574251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.549492 (E_RNA) where: Base-Base interactions energy: -323.320 where: short stacking energy: -108.374 Base-Backbone interact. energy: -1.171 local terms energy: -103.058054 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -603.280614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.280614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.475594 (E_RNA) where: Base-Base interactions energy: -438.380 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.012 local terms energy: -165.083397 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -49.005 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: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -609.956468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.956468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.298368 (E_RNA) where: Base-Base interactions energy: -449.065 where: short stacking energy: -171.382 Base-Backbone interact. energy: -0.001 local terms energy: -161.231797 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -50.125 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: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -588.420472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.420472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.769020 (E_RNA) where: Base-Base interactions energy: -432.751 where: short stacking energy: -163.215 Base-Backbone interact. energy: 0.268 local terms energy: -156.285984 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -48.227 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: 52 Temperature: 1.050000 Total energy: -585.358765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.358765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.858568 (E_RNA) where: Base-Base interactions energy: -438.055 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.220 local terms energy: -147.582951 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -45.868 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: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -559.003962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.003962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.456508 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.428 local terms energy: -142.610862 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -545.240679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.240679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.698630 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.081 local terms energy: -137.336340 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -42.533 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: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -551.230101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.230101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.200348 (E_RNA) where: Base-Base interactions energy: -411.210 where: short stacking energy: -156.602 Base-Backbone interact. energy: 0.247 local terms energy: -141.237764 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -521.067915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.067915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.659448 (E_RNA) where: Base-Base interactions energy: -380.031 where: short stacking energy: -139.493 Base-Backbone interact. energy: -0.206 local terms energy: -141.422405 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -38.733 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: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -532.923958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.923958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.321309 (E_RNA) where: Base-Base interactions energy: -390.932 where: short stacking energy: -145.358 Base-Backbone interact. energy: 2.097 local terms energy: -144.486550 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -400.634027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.634027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.749859 (E_RNA) where: Base-Base interactions energy: -303.054 where: short stacking energy: -110.250 Base-Backbone interact. energy: 1.582 local terms energy: -106.278037 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -25.876 Dist. restrs. and SS energy: 7.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -603.049824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.049824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.312009 (E_RNA) where: Base-Base interactions energy: -440.247 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.217 local terms energy: -162.847591 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -50.202 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: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -590.394647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.394647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.757237 (E_RNA) where: Base-Base interactions energy: -430.032 where: short stacking energy: -161.681 Base-Backbone interact. energy: -0.750 local terms energy: -159.975205 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -46.409 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: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -611.749913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.749913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.984341 (E_RNA) where: Base-Base interactions energy: -447.932 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.002 local terms energy: -164.050074 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -51.168 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -578.603793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.603793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.967242 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -164.448 Base-Backbone interact. energy: 1.339 local terms energy: -144.291845 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -562.203391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.203391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.455491 (E_RNA) where: Base-Base interactions energy: -422.377 where: short stacking energy: -153.315 Base-Backbone interact. energy: 0.809 local terms energy: -140.888013 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -44.621 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: 53 Temperature: 1.150000 Total energy: -545.251332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.251332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.418603 (E_RNA) where: Base-Base interactions energy: -409.526 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.004 local terms energy: -135.887922 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -46.382 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: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -546.662063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.662063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.199023 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.103 local terms energy: -138.076541 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -44.895 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -498.330985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.330985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.044099 (E_RNA) where: Base-Base interactions energy: -374.316 where: short stacking energy: -138.066 Base-Backbone interact. energy: 0.026 local terms energy: -127.754933 where: bonds (distance) C4'-P energy: -15.243 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -527.739719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.739719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.589363 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -148.212 Base-Backbone interact. energy: 1.099 local terms energy: -140.054477 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -45.650 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -394.624703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.624703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.619490 (E_RNA) where: Base-Base interactions energy: -284.726 where: short stacking energy: -101.052 Base-Backbone interact. energy: -1.690 local terms energy: -113.203096 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -599.982550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.982550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.589985 (E_RNA) where: Base-Base interactions energy: -448.039 where: short stacking energy: -177.039 Base-Backbone interact. energy: -0.038 local terms energy: -152.513147 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -598.977153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.977153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.231162 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -165.440 Base-Backbone interact. energy: -0.888 local terms energy: -160.396865 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -45.276 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: 54 Temperature: 1.000000 Total energy: -590.567526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.567526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.960063 (E_RNA) where: Base-Base interactions energy: -446.578 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.056 local terms energy: -144.326185 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -44.932 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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -602.807152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.807152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.236069 (E_RNA) where: Base-Base interactions energy: -437.387 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.043 local terms energy: -165.805611 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -49.306 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: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -563.427377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.427377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.657516 (E_RNA) where: Base-Base interactions energy: -424.890 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.005 local terms energy: -138.763223 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -45.133 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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -559.846877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.846877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.261090 (E_RNA) where: Base-Base interactions energy: -423.340 where: short stacking energy: -153.468 Base-Backbone interact. energy: -0.464 local terms energy: -136.457277 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -44.609 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: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -524.803449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.803449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.066475 (E_RNA) where: Base-Base interactions energy: -394.558 where: short stacking energy: -142.757 Base-Backbone interact. energy: 0.972 local terms energy: -132.479934 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -38.427 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -526.279695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.279695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.830104 (E_RNA) where: Base-Base interactions energy: -398.873 where: short stacking energy: -141.089 Base-Backbone interact. energy: -0.249 local terms energy: -127.708669 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -44.630 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: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -519.082670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.082670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.609794 (E_RNA) where: Base-Base interactions energy: -394.132 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.555 local terms energy: -124.922699 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -41.450 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: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -400.230114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.230114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.828918 (E_RNA) where: Base-Base interactions energy: -292.226 where: short stacking energy: -104.897 Base-Backbone interact. energy: 0.454 local terms energy: -116.056152 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 7.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -602.715013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.715013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039041 (E_RNA) where: Base-Base interactions energy: -443.832 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.002 local terms energy: -159.205030 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -597.657996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.657996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810968 (E_RNA) where: Base-Base interactions energy: -437.357 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.461 local terms energy: -159.993652 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -48.454 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -582.996697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.996697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.170883 (E_RNA) where: Base-Base interactions energy: -431.225 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.318 local terms energy: -151.628124 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -45.976 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: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -600.162015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.162015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.683400 (E_RNA) where: Base-Base interactions energy: -440.284 where: short stacking energy: -169.524 Base-Backbone interact. energy: -0.500 local terms energy: -159.899495 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -48.085 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: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -562.555568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.555568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.922458 (E_RNA) where: Base-Base interactions energy: -424.688 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.087 local terms energy: -138.147707 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -44.335 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: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -570.663809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.663809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.433479 (E_RNA) where: Base-Base interactions energy: -415.048 where: short stacking energy: -151.905 Base-Backbone interact. energy: -0.269 local terms energy: -156.117070 where: bonds (distance) C4'-P energy: -31.689 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -537.064207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.064207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.980477 (E_RNA) where: Base-Base interactions energy: -389.988 where: short stacking energy: -150.924 Base-Backbone interact. energy: 0.442 local terms energy: -149.434360 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -41.138 Dist. restrs. and SS energy: 1.916 (S_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: 55 Temperature: 1.250000 Total energy: -528.366594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.366594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.924094 (E_RNA) where: Base-Base interactions energy: -402.085 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.385 local terms energy: -126.454261 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -40.420 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: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -523.079514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.079514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.360789 (E_RNA) where: Base-Base interactions energy: -398.233 where: short stacking energy: -151.822 Base-Backbone interact. energy: 1.546 local terms energy: -126.673629 where: bonds (distance) C4'-P energy: -11.604 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -396.729574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.729574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.464348 (E_RNA) where: Base-Base interactions energy: -288.495 where: short stacking energy: -109.814 Base-Backbone interact. energy: -0.627 local terms energy: -113.343159 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -612.429913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.429913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.560164 (E_RNA) where: Base-Base interactions energy: -449.575 where: short stacking energy: -172.645 Base-Backbone interact. energy: -0.000 local terms energy: -163.824428 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -605.172259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.172259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.298668 (E_RNA) where: Base-Base interactions energy: -446.392 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.158 local terms energy: -158.749241 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -604.778929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.778929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.887069 (E_RNA) where: Base-Base interactions energy: -444.261 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.000 local terms energy: -160.625593 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -50.193 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: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -578.984527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.984527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.246393 (E_RNA) where: Base-Base interactions energy: -427.771 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.234 local terms energy: -151.240766 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -45.962 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -570.298405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.298405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.532636 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -160.663 Base-Backbone interact. energy: -0.079 local terms energy: -140.338984 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -43.304 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: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -558.442431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.442431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.719395 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -146.030 Base-Backbone interact. energy: -0.322 local terms energy: -150.069495 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -44.884 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: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -519.624048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.624048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.206934 (E_RNA) where: Base-Base interactions energy: -385.404 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.680 local terms energy: -137.123275 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 3.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -524.252707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.252707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.498714 (E_RNA) where: Base-Base interactions energy: -405.699 where: short stacking energy: -153.822 Base-Backbone interact. energy: 0.854 local terms energy: -119.654217 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -509.497535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.497535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.122885 (E_RNA) where: Base-Base interactions energy: -377.270 where: short stacking energy: -136.686 Base-Backbone interact. energy: -0.010 local terms energy: -132.842193 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -39.377 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: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -361.564359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.564359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.021090 (E_RNA) where: Base-Base interactions energy: -250.764 where: short stacking energy: -90.326 Base-Backbone interact. energy: -0.170 local terms energy: -117.086704 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 6.457 (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: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -626.740846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.740846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.909091 (E_RNA) where: Base-Base interactions energy: -459.949 where: short stacking energy: -179.676 Base-Backbone interact. energy: -0.126 local terms energy: -167.431427 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -607.587970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.587970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.718687 (E_RNA) where: Base-Base interactions energy: -440.845 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.618 local terms energy: -166.256097 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -601.105894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.105894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.225406 (E_RNA) where: Base-Base interactions energy: -435.061 where: short stacking energy: -164.672 Base-Backbone interact. energy: -0.222 local terms energy: -165.942495 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -582.865288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.865288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.965622 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -165.135 Base-Backbone interact. energy: -0.600 local terms energy: -143.544462 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -48.067 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: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -570.369954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801333 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -151.612 Base-Backbone interact. energy: -0.057 local terms energy: -158.302957 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -567.800047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.800047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.334745 (E_RNA) where: Base-Base interactions energy: -421.217 where: short stacking energy: -154.820 Base-Backbone interact. energy: -0.316 local terms energy: -147.046674 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.535 (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: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -532.539627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.539627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.693926 (E_RNA) where: Base-Base interactions energy: -390.727 where: short stacking energy: -141.111 Base-Backbone interact. energy: 0.467 local terms energy: -146.434282 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -510.763725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.763725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.336399 (E_RNA) where: Base-Base interactions energy: -380.500 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.171 local terms energy: -130.664915 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -517.093628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.093628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.079933 (E_RNA) where: Base-Base interactions energy: -387.034 where: short stacking energy: -146.000 Base-Backbone interact. energy: -0.132 local terms energy: -130.913023 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -35.565 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: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -358.774440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.774440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.303345 (E_RNA) where: Base-Base interactions energy: -259.173 where: short stacking energy: -95.032 Base-Backbone interact. energy: 2.078 local terms energy: -114.208443 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -24.943 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: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -612.323672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.323672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.483699 (E_RNA) where: Base-Base interactions energy: -449.621 where: short stacking energy: -171.806 Base-Backbone interact. energy: -0.001 local terms energy: -162.860936 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -46.980 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: 58 Temperature: 0.950000 Total energy: -612.161705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.161705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.314512 (E_RNA) where: Base-Base interactions energy: -445.652 where: short stacking energy: -172.095 Base-Backbone interact. energy: -0.043 local terms energy: -167.443420 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -585.412163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.412163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.644803 (E_RNA) where: Base-Base interactions energy: -437.011 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.003 local terms energy: -148.630919 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -48.211 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: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -595.523515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.523515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.757336 (E_RNA) where: Base-Base interactions energy: -438.378 where: short stacking energy: -168.130 Base-Backbone interact. energy: -0.001 local terms energy: -157.378479 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -51.844 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -573.946337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.946337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.356830 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -156.897 Base-Backbone interact. energy: 0.965 local terms energy: -157.310570 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -43.951 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: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -567.983107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.983107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.234311 (E_RNA) where: Base-Base interactions energy: -415.167 where: short stacking energy: -149.373 Base-Backbone interact. energy: -0.676 local terms energy: -152.391558 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -46.158 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: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -520.657685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.657685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.792389 (E_RNA) where: Base-Base interactions energy: -392.877 where: short stacking energy: -142.219 Base-Backbone interact. energy: 0.088 local terms energy: -128.003289 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -512.008362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.008362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.023440 (E_RNA) where: Base-Base interactions energy: -387.431 where: short stacking energy: -142.690 Base-Backbone interact. energy: -1.141 local terms energy: -125.451343 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -514.947412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.947412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.686707 (E_RNA) where: Base-Base interactions energy: -397.092 where: short stacking energy: -144.888 Base-Backbone interact. energy: 7.266 local terms energy: -125.860918 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -360.062335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.062335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.151634 (E_RNA) where: Base-Base interactions energy: -253.694 where: short stacking energy: -83.348 Base-Backbone interact. energy: 1.483 local terms energy: -114.940859 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -610.804204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.804204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.935813 (E_RNA) where: Base-Base interactions energy: -448.590 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.156 local terms energy: -162.189318 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -612.244601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.244601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.433450 (E_RNA) where: Base-Base interactions energy: -450.769 where: short stacking energy: -173.403 Base-Backbone interact. energy: -0.097 local terms energy: -161.567369 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -49.847 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: 1 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -587.507559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.507559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.646166 (E_RNA) where: Base-Base interactions energy: -432.608 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.004 local terms energy: -155.034216 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -567.282312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.282312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.456259 (E_RNA) where: Base-Base interactions energy: -421.510 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.577 local terms energy: -145.369753 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -590.783676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.783676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.058129 (E_RNA) where: Base-Base interactions energy: -431.267 where: short stacking energy: -165.868 Base-Backbone interact. energy: -0.003 local terms energy: -159.788039 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.859 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: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -572.037486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.037486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.145603 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -158.458 Base-Backbone interact. energy: -0.001 local terms energy: -156.760737 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -47.050 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -521.249924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.249924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.495414 (E_RNA) where: Base-Base interactions energy: -384.852 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.278 local terms energy: -138.364860 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -514.138686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.138686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.715204 (E_RNA) where: Base-Base interactions energy: -383.620 where: short stacking energy: -140.649 Base-Backbone interact. energy: 3.187 local terms energy: -135.281929 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -505.349721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.349721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.893775 (E_RNA) where: Base-Base interactions energy: -385.973 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.613 local terms energy: -122.307392 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -384.250530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.250530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.011009 (E_RNA) where: Base-Base interactions energy: -288.650 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.261 local terms energy: -107.100814 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 11.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -614.452530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.452530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.536492 (E_RNA) where: Base-Base interactions energy: -448.400 where: short stacking energy: -175.821 Base-Backbone interact. energy: -0.007 local terms energy: -166.130094 where: bonds (distance) C4'-P energy: -33.532 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.301 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -608.541028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.541028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.899860 (E_RNA) where: Base-Base interactions energy: -449.351 where: short stacking energy: -174.399 Base-Backbone interact. energy: -0.005 local terms energy: -159.543444 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -586.523308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.523308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.718288 (E_RNA) where: Base-Base interactions energy: -437.998 where: short stacking energy: -168.515 Base-Backbone interact. energy: -0.326 local terms energy: -148.394721 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -44.353 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: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -581.384318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.384318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.008450 (E_RNA) where: Base-Base interactions energy: -438.577 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.043 local terms energy: -143.388774 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -45.452 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: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -577.205029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.205029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.750989 (E_RNA) where: Base-Base interactions energy: -417.434 where: short stacking energy: -154.412 Base-Backbone interact. energy: -0.599 local terms energy: -159.717757 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -45.487 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: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -580.833207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.135126 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.002 local terms energy: -156.575023 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -47.925 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -522.136055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.136055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.906832 (E_RNA) where: Base-Base interactions energy: -389.747 where: short stacking energy: -145.369 Base-Backbone interact. energy: 0.876 local terms energy: -136.035950 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -38.426 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: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -522.532508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.532508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.709052 (E_RNA) where: Base-Base interactions energy: -393.781 where: short stacking energy: -144.193 Base-Backbone interact. energy: -0.398 local terms energy: -129.079277 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -505.861138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.861138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.489676 (E_RNA) where: Base-Base interactions energy: -367.663 where: short stacking energy: -138.407 Base-Backbone interact. energy: 1.126 local terms energy: -141.952498 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -477.495166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.495166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.273757 (E_RNA) where: Base-Base interactions energy: -355.623 where: short stacking energy: -133.029 Base-Backbone interact. energy: -1.047 local terms energy: -126.603897 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 5.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -616.028891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.028891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.119051 (E_RNA) where: Base-Base interactions energy: -447.123 where: short stacking energy: -170.418 Base-Backbone interact. energy: -0.122 local terms energy: -168.873590 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -31.255 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -584.865703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.865703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.030944 (E_RNA) where: Base-Base interactions energy: -431.004 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.300 local terms energy: -153.726916 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -44.674 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: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -610.383573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.383573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.493304 (E_RNA) where: Base-Base interactions energy: -448.692 where: short stacking energy: -173.788 Base-Backbone interact. energy: -0.042 local terms energy: -161.758815 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -580.636968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.636968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899393 (E_RNA) where: Base-Base interactions energy: -426.571 where: short stacking energy: -159.651 Base-Backbone interact. energy: -0.118 local terms energy: -154.210531 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -45.407 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: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -575.317974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.317974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.431377 (E_RNA) where: Base-Base interactions energy: -428.462 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.002 local terms energy: -146.967477 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -48.814 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: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -581.203737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.203737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.662012 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -163.558 Base-Backbone interact. energy: -0.004 local terms energy: -158.356975 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -517.498488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.498488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.893070 (E_RNA) where: Base-Base interactions energy: -385.567 where: short stacking energy: -141.540 Base-Backbone interact. energy: 2.787 local terms energy: -136.112509 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -39.221 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: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -516.092262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.092262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.964984 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -141.334 Base-Backbone interact. energy: 4.021 local terms energy: -136.340539 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -496.919111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.919111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.303722 (E_RNA) where: Base-Base interactions energy: -382.132 where: short stacking energy: -138.296 Base-Backbone interact. energy: 0.370 local terms energy: -117.541931 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -485.661926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.661926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.239590 (E_RNA) where: Base-Base interactions energy: -367.126 where: short stacking energy: -130.227 Base-Backbone interact. energy: 1.755 local terms energy: -121.868523 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -616.618567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.618567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.993900 (E_RNA) where: Base-Base interactions energy: -451.480 where: short stacking energy: -169.406 Base-Backbone interact. energy: -0.002 local terms energy: -165.511883 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -51.496 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: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -588.862674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.862674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.156504 (E_RNA) where: Base-Base interactions energy: -431.399 where: short stacking energy: -163.881 Base-Backbone interact. energy: -0.623 local terms energy: -157.134479 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -44.856 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: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -605.310554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.310554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.659632 (E_RNA) where: Base-Base interactions energy: -439.835 where: short stacking energy: -168.195 Base-Backbone interact. energy: -0.000 local terms energy: -165.823668 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -50.179 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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -572.978547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.350596 (E_RNA) where: Base-Base interactions energy: -419.273 where: short stacking energy: -150.491 Base-Backbone interact. energy: -0.350 local terms energy: -153.727292 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -586.174516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.174516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.481634 (E_RNA) where: Base-Base interactions energy: -435.060 where: short stacking energy: -171.365 Base-Backbone interact. energy: -0.001 local terms energy: -151.420690 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -571.120430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.120430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.319871 (E_RNA) where: Base-Base interactions energy: -430.726 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.002 local terms energy: -141.017962 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -534.951311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.951311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.842554 (E_RNA) where: Base-Base interactions energy: -394.608 where: short stacking energy: -150.318 Base-Backbone interact. energy: -1.222 local terms energy: -140.012536 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -40.065 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -509.339772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.339772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.094451 (E_RNA) where: Base-Base interactions energy: -385.047 where: short stacking energy: -133.512 Base-Backbone interact. energy: -0.332 local terms energy: -125.716313 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -490.640780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.640780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.119519 (E_RNA) where: Base-Base interactions energy: -364.836 where: short stacking energy: -133.723 Base-Backbone interact. energy: -0.107 local terms energy: -127.966367 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -482.392010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.392010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.146130 (E_RNA) where: Base-Base interactions energy: -367.563 where: short stacking energy: -132.473 Base-Backbone interact. energy: -0.207 local terms energy: -119.375905 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 4.754 (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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -614.291646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.291646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.496397 (E_RNA) where: Base-Base interactions energy: -450.495 where: short stacking energy: -172.212 Base-Backbone interact. energy: -0.001 local terms energy: -164.455059 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -610.623764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.623764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.968503 (E_RNA) where: Base-Base interactions energy: -447.182 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.041 local terms energy: -163.744974 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -51.119 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: 63 Temperature: 1.000000 Total energy: -585.228177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.228177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.570080 (E_RNA) where: Base-Base interactions energy: -427.771 where: short stacking energy: -160.196 Base-Backbone interact. energy: -0.492 local terms energy: -157.504661 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -607.626655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.626655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.664238 (E_RNA) where: Base-Base interactions energy: -439.292 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.001 local terms energy: -168.372013 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -49.495 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -569.308696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.308696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.614193 (E_RNA) where: Base-Base interactions energy: -423.739 where: short stacking energy: -153.886 Base-Backbone interact. energy: 0.147 local terms energy: -146.022422 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -46.255 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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -543.034970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.034970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.281405 (E_RNA) where: Base-Base interactions energy: -403.586 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.258 local terms energy: -143.437429 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 4.246 (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: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -566.199000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.199000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.467173 (E_RNA) where: Base-Base interactions energy: -423.423 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.002 local terms energy: -143.042398 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -48.082 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -506.273579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.273579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.712541 (E_RNA) where: Base-Base interactions energy: -373.448 where: short stacking energy: -131.954 Base-Backbone interact. energy: -0.048 local terms energy: -134.216533 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 1.439 (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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -504.431290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.431290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.847745 (E_RNA) where: Base-Base interactions energy: -375.697 where: short stacking energy: -146.526 Base-Backbone interact. energy: 4.125 local terms energy: -134.276001 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -488.858341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.858341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.238946 (E_RNA) where: Base-Base interactions energy: -364.574 where: short stacking energy: -136.071 Base-Backbone interact. energy: 0.894 local terms energy: -129.559792 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -613.804616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.804616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.917905 (E_RNA) where: Base-Base interactions energy: -448.063 where: short stacking energy: -171.952 Base-Backbone interact. energy: -0.001 local terms energy: -165.853627 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -51.333 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: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -610.099864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.099864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.306714 (E_RNA) where: Base-Base interactions energy: -453.389 where: short stacking energy: -174.693 Base-Backbone interact. energy: -0.000 local terms energy: -157.277709 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -597.197207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.197207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.579671 (E_RNA) where: Base-Base interactions energy: -447.237 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.002 local terms energy: -150.341362 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -573.838523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.838523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.418344 (E_RNA) where: Base-Base interactions energy: -427.054 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.797 local terms energy: -146.977402 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -558.072427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.072427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.517635 (E_RNA) where: Base-Base interactions energy: -414.767 where: short stacking energy: -153.275 Base-Backbone interact. energy: -0.022 local terms energy: -143.728720 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -45.518 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: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -540.257001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.257001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.457301 (E_RNA) where: Base-Base interactions energy: -405.508 where: short stacking energy: -148.852 Base-Backbone interact. energy: 0.281 local terms energy: -135.230635 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -501.267499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.267499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.103844 (E_RNA) where: Base-Base interactions energy: -379.038 where: short stacking energy: -133.702 Base-Backbone interact. energy: 1.074 local terms energy: -125.140311 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -40.182 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: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -561.868489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.868489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.104938 (E_RNA) where: Base-Base interactions energy: -421.026 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.001 local terms energy: -141.078803 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -491.080423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.080423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.611610 (E_RNA) where: Base-Base interactions energy: -365.047 where: short stacking energy: -136.170 Base-Backbone interact. energy: 1.914 local terms energy: -130.478473 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -469.915225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.915225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.225422 (E_RNA) where: Base-Base interactions energy: -350.407 where: short stacking energy: -130.210 Base-Backbone interact. energy: -0.017 local terms energy: -124.617617 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 4.310 (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: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -610.412894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.412894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.661772 (E_RNA) where: Base-Base interactions energy: -446.646 where: short stacking energy: -171.765 Base-Backbone interact. energy: -0.001 local terms energy: -164.014109 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -50.485 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: 65 Temperature: 0.950000 Total energy: -602.719354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.719354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.867528 (E_RNA) where: Base-Base interactions energy: -443.657 where: short stacking energy: -170.293 Base-Backbone interact. energy: -0.123 local terms energy: -159.087128 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -599.049027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.049027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.759170 (E_RNA) where: Base-Base interactions energy: -443.675 where: short stacking energy: -175.718 Base-Backbone interact. energy: -0.000 local terms energy: -156.083356 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -50.176 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: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -576.686315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.686315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.792615 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -158.782 Base-Backbone interact. energy: -0.205 local terms energy: -145.828336 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -45.022 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: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -570.624822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.624822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.000231 (E_RNA) where: Base-Base interactions energy: -429.345 where: short stacking energy: -162.074 Base-Backbone interact. energy: -0.893 local terms energy: -140.762337 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -44.071 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -522.103962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.103962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.650245 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -143.840 Base-Backbone interact. energy: 1.033 local terms energy: -136.614439 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -38.722 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -531.710001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.710001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.081435 (E_RNA) where: Base-Base interactions energy: -390.245 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.335 local terms energy: -141.501832 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -37.554 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: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -553.478881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.478881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.751427 (E_RNA) where: Base-Base interactions energy: -419.792 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.282 local terms energy: -133.676833 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -43.147 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: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -492.699989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.699989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.791891 (E_RNA) where: Base-Base interactions energy: -374.165 where: short stacking energy: -133.233 Base-Backbone interact. energy: -0.997 local terms energy: -118.629994 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -468.766809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.766809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.066207 (E_RNA) where: Base-Base interactions energy: -345.117 where: short stacking energy: -124.182 Base-Backbone interact. energy: -0.014 local terms energy: -125.992799 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -615.594072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.594072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.746464 (E_RNA) where: Base-Base interactions energy: -450.732 where: short stacking energy: -175.085 Base-Backbone interact. energy: -0.003 local terms energy: -165.089284 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -611.061436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.061436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.401628 (E_RNA) where: Base-Base interactions energy: -444.067 where: short stacking energy: -168.932 Base-Backbone interact. energy: -0.001 local terms energy: -167.333390 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -582.512146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.512146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.949673 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -160.823 Base-Backbone interact. energy: -1.017 local terms energy: -152.476748 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -43.605 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: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -590.809015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.809015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.985993 (E_RNA) where: Base-Base interactions energy: -436.696 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.041 local terms energy: -154.305073 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -572.711556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.711556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.839700 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.135 local terms energy: -146.253605 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -519.033187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.033187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.877668 (E_RNA) where: Base-Base interactions energy: -376.395 where: short stacking energy: -135.474 Base-Backbone interact. energy: 2.464 local terms energy: -145.945978 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -564.070888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.070888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.469274 (E_RNA) where: Base-Base interactions energy: -415.613 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.003 local terms energy: -149.443336 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -515.279109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.279109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.106414 (E_RNA) where: Base-Base interactions energy: -387.220 where: short stacking energy: -143.882 Base-Backbone interact. energy: 0.493 local terms energy: -129.378998 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 0.827 (S_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: 66 Temperature: 1.300000 Total energy: -502.297660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.297660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.043635 (E_RNA) where: Base-Base interactions energy: -375.893 where: short stacking energy: -143.177 Base-Backbone interact. energy: 2.432 local terms energy: -130.582817 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -36.651 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: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -442.044736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.044736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.786867 (E_RNA) where: Base-Base interactions energy: -338.681 where: short stacking energy: -119.608 Base-Backbone interact. energy: -0.062 local terms energy: -104.044493 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -614.876185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.876185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.961016 (E_RNA) where: Base-Base interactions energy: -452.364 where: short stacking energy: -171.237 Base-Backbone interact. energy: -0.005 local terms energy: -162.592077 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -609.117685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.117685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.399793 (E_RNA) where: Base-Base interactions energy: -446.388 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.041 local terms energy: -162.971110 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -50.995 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: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -587.916209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.916209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.047377 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.721 local terms energy: -161.798593 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -594.859910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.859910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.355986 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -170.871 Base-Backbone interact. energy: -0.033 local terms energy: -158.708065 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -571.494791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335890 (E_RNA) where: Base-Base interactions energy: -425.951 where: short stacking energy: -163.213 Base-Backbone interact. energy: 2.748 local terms energy: -149.401405 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -567.770227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.770227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.124656 (E_RNA) where: Base-Base interactions energy: -429.256 where: short stacking energy: -164.998 Base-Backbone interact. energy: -0.184 local terms energy: -138.685077 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -518.852199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.852199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.647054 (E_RNA) where: Base-Base interactions energy: -391.341 where: short stacking energy: -146.309 Base-Backbone interact. energy: 3.867 local terms energy: -133.173656 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -37.720 Dist. restrs. and SS energy: 1.795 (S_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: -514.491085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.491085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.467819 (E_RNA) where: Base-Base interactions energy: -401.852 where: short stacking energy: -148.724 Base-Backbone interact. energy: 1.461 local terms energy: -115.077466 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -498.995818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.995818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.781751 (E_RNA) where: Base-Base interactions energy: -376.005 where: short stacking energy: -133.097 Base-Backbone interact. energy: -0.757 local terms energy: -124.019977 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -431.068521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.068521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.767970 (E_RNA) where: Base-Base interactions energy: -313.144 where: short stacking energy: -124.059 Base-Backbone interact. energy: 0.283 local terms energy: -125.907298 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -621.241436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.241436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.818068 (E_RNA) where: Base-Base interactions energy: -456.120 where: short stacking energy: -180.252 Base-Backbone interact. energy: -0.001 local terms energy: -165.697600 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -51.548 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: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -613.103037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.103037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.302243 (E_RNA) where: Base-Base interactions energy: -446.127 where: short stacking energy: -172.876 Base-Backbone interact. energy: -0.001 local terms energy: -167.174914 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -51.338 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -603.286033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.286033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.335798 (E_RNA) where: Base-Base interactions energy: -445.654 where: short stacking energy: -164.683 Base-Backbone interact. energy: -0.004 local terms energy: -157.810459 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -572.731378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.914665 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.905 local terms energy: -150.576369 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -561.868338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.868338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.011212 (E_RNA) where: Base-Base interactions energy: -416.868 where: short stacking energy: -158.300 Base-Backbone interact. energy: 0.157 local terms energy: -145.981667 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -560.849490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.849490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.376371 (E_RNA) where: Base-Base interactions energy: -431.264 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.017 local terms energy: -130.850241 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -542.817496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.817496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.480963 (E_RNA) where: Base-Base interactions energy: -408.319 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.551 local terms energy: -134.611050 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -38.939 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: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -497.463287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.463287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.222466 (E_RNA) where: Base-Base interactions energy: -379.808 where: short stacking energy: -138.986 Base-Backbone interact. energy: 3.115 local terms energy: -123.529218 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -36.863 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: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -436.868805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.868805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.178506 (E_RNA) where: Base-Base interactions energy: -322.346 where: short stacking energy: -118.826 Base-Backbone interact. energy: -1.006 local terms energy: -122.779457 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -501.175954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.175954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.934360 (E_RNA) where: Base-Base interactions energy: -369.788 where: short stacking energy: -140.687 Base-Backbone interact. energy: 1.244 local terms energy: -136.390869 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -621.418521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.418521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.553508 (E_RNA) where: Base-Base interactions energy: -453.711 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.001 local terms energy: -167.841718 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -33.020 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -49.415 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -606.208042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.208042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.344463 (E_RNA) where: Base-Base interactions energy: -447.740 where: short stacking energy: -171.758 Base-Backbone interact. energy: -0.001 local terms energy: -158.603696 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -602.359924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.359924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.536307 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.026 local terms energy: -160.630338 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -51.011 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: 69 Temperature: 1.050000 Total energy: -578.402861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.402861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.649495 (E_RNA) where: Base-Base interactions energy: -425.898 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.561 local terms energy: -152.191066 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -45.512 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: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -568.380947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.380947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.560734 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.176 local terms energy: -150.461994 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -573.738474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.738474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.997546 (E_RNA) where: Base-Base interactions energy: -428.256 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.028 local terms energy: -145.713099 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -537.573316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.573316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.799699 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.093 local terms energy: -152.015779 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -39.547 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: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -515.200772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.200772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.797353 (E_RNA) where: Base-Base interactions energy: -386.626 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.033 local terms energy: -130.138077 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 1.597 (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: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -481.991399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.991399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.538132 (E_RNA) where: Base-Base interactions energy: -353.666 where: short stacking energy: -134.802 Base-Backbone interact. energy: -0.010 local terms energy: -130.995598 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -495.918932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.918932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.515998 (E_RNA) where: Base-Base interactions energy: -371.890 where: short stacking energy: -135.970 Base-Backbone interact. energy: 3.850 local terms energy: -130.475292 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -622.494263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.494263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.884947 (E_RNA) where: Base-Base interactions energy: -448.761 where: short stacking energy: -171.901 Base-Backbone interact. energy: -0.488 local terms energy: -173.635921 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -33.552 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -50.715 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: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -615.998906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.998906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.337941 (E_RNA) where: Base-Base interactions energy: -442.113 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.003 local terms energy: -174.221796 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -52.560 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -604.119734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.119734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.596524 (E_RNA) where: Base-Base interactions energy: -451.108 where: short stacking energy: -172.431 Base-Backbone interact. energy: -0.049 local terms energy: -153.438954 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -51.016 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: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -581.101395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.101395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.204055 (E_RNA) where: Base-Base interactions energy: -431.204 where: short stacking energy: -158.015 Base-Backbone interact. energy: -0.695 local terms energy: -149.304320 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -584.703187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.703187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.782084 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.003 local terms energy: -157.329143 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -561.151513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.151513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.193804 (E_RNA) where: Base-Base interactions energy: -422.916 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.160 local terms energy: -138.118361 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -533.851035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.851035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.591301 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -156.751 Base-Backbone interact. energy: -0.362 local terms energy: -133.431328 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -489.432809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.432809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.498268 (E_RNA) where: Base-Base interactions energy: -367.378 where: short stacking energy: -135.701 Base-Backbone interact. energy: -0.641 local terms energy: -128.479448 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -482.095821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.095821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.416879 (E_RNA) where: Base-Base interactions energy: -360.236 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.012 local terms energy: -125.169033 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -511.217053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.217053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.146150 (E_RNA) where: Base-Base interactions energy: -389.810 where: short stacking energy: -148.148 Base-Backbone interact. energy: -0.247 local terms energy: -122.089436 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.929 (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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -617.641761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.641761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.935701 (E_RNA) where: Base-Base interactions energy: -455.201 where: short stacking energy: -173.976 Base-Backbone interact. energy: -0.001 local terms energy: -162.734283 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -50.669 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -612.113988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.113988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.281016 (E_RNA) where: Base-Base interactions energy: -441.125 where: short stacking energy: -172.413 Base-Backbone interact. energy: -0.216 local terms energy: -170.939916 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -52.879 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -602.049509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.049509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.536532 (E_RNA) where: Base-Base interactions energy: -441.648 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.001 local terms energy: -160.887826 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -49.130 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: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -582.948659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.948659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.245307 (E_RNA) where: Base-Base interactions energy: -418.438 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.002 local terms energy: -164.804769 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.299 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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -571.739760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.949503 (E_RNA) where: Base-Base interactions energy: -423.243 where: short stacking energy: -157.802 Base-Backbone interact. energy: -0.183 local terms energy: -148.523360 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -562.795081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.795081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.141644 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.009 local terms energy: -132.542769 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -538.944476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.944476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.248909 (E_RNA) where: Base-Base interactions energy: -404.876 where: short stacking energy: -149.122 Base-Backbone interact. energy: -0.291 local terms energy: -134.082090 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -41.908 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -494.822778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.822778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.994097 (E_RNA) where: Base-Base interactions energy: -368.218 where: short stacking energy: -138.163 Base-Backbone interact. energy: -0.212 local terms energy: -128.913214 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -498.377319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.377319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.806017 (E_RNA) where: Base-Base interactions energy: -365.850 where: short stacking energy: -132.975 Base-Backbone interact. energy: -0.916 local terms energy: -134.039271 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -509.786113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.786113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.929112 (E_RNA) where: Base-Base interactions energy: -384.616 where: short stacking energy: -143.005 Base-Backbone interact. energy: 0.938 local terms energy: -127.250890 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -619.629596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.629596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.045921 (E_RNA) where: Base-Base interactions energy: -451.714 where: short stacking energy: -174.703 Base-Backbone interact. energy: -0.001 local terms energy: -168.331301 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -50.590 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: 72 Temperature: 0.950000 Total energy: -607.105480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.105480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.181940 (E_RNA) where: Base-Base interactions energy: -437.914 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.000 local terms energy: -169.267489 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -51.379 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: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -605.024069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.024069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.305500 (E_RNA) where: Base-Base interactions energy: -445.358 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.002 local terms energy: -159.945370 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -49.384 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: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -588.710122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.710122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.955347 (E_RNA) where: Base-Base interactions energy: -427.007 where: short stacking energy: -160.319 Base-Backbone interact. energy: -0.038 local terms energy: -161.909772 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -580.577508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.577508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.795576 (E_RNA) where: Base-Base interactions energy: -419.831 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.494 local terms energy: -160.470155 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -47.600 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: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -572.628269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.351709 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.047 local terms energy: -147.539599 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -506.877330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.877330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.235562 (E_RNA) where: Base-Base interactions energy: -366.759 where: short stacking energy: -126.054 Base-Backbone interact. energy: -0.002 local terms energy: -141.474483 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -39.459 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: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -501.527790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.527790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.047804 (E_RNA) where: Base-Base interactions energy: -375.526 where: short stacking energy: -144.238 Base-Backbone interact. energy: 1.171 local terms energy: -128.692590 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -498.666076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.666076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.957971 (E_RNA) where: Base-Base interactions energy: -369.359 where: short stacking energy: -141.314 Base-Backbone interact. energy: 0.530 local terms energy: -132.128878 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -37.422 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: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -503.966114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.966114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.244800 (E_RNA) where: Base-Base interactions energy: -364.291 where: short stacking energy: -131.784 Base-Backbone interact. energy: -0.579 local terms energy: -141.375392 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 2.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -617.088469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.088469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.303166 (E_RNA) where: Base-Base interactions energy: -451.504 where: short stacking energy: -179.695 Base-Backbone interact. energy: -0.014 local terms energy: -165.785527 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -51.670 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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -606.686786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.686786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.832323 (E_RNA) where: Base-Base interactions energy: -447.499 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.000 local terms energy: -159.422489 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.146 (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: 73 Temperature: 1.000000 Total energy: -606.140938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.140938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.658297 (E_RNA) where: Base-Base interactions energy: -440.780 where: short stacking energy: -171.794 Base-Backbone interact. energy: -0.575 local terms energy: -165.303662 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -49.793 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: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -590.387353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.387353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.671953 (E_RNA) where: Base-Base interactions energy: -435.522 where: short stacking energy: -167.624 Base-Backbone interact. energy: -0.001 local terms energy: -155.149542 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -24.345 tors. eta vs tors. theta energy: -48.383 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: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -560.563378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.563378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.743448 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.267 local terms energy: -133.497149 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -566.309391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.309391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769933 (E_RNA) where: Base-Base interactions energy: -424.670 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.631 local terms energy: -141.469304 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -48.443 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: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -507.214008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.214008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.266388 (E_RNA) where: Base-Base interactions energy: -374.710 where: short stacking energy: -138.565 Base-Backbone interact. energy: -0.018 local terms energy: -133.538236 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 1.052 (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: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -505.680305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.680305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.452236 (E_RNA) where: Base-Base interactions energy: -366.975 where: short stacking energy: -128.138 Base-Backbone interact. energy: 1.705 local terms energy: -143.181463 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 2.772 (S_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: 73 Temperature: 1.300000 Total energy: -505.849512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.849512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.389503 (E_RNA) where: Base-Base interactions energy: -375.324 where: short stacking energy: -142.297 Base-Backbone interact. energy: 2.858 local terms energy: -134.923992 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -506.338904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.338904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.904015 (E_RNA) where: Base-Base interactions energy: -388.353 where: short stacking energy: -145.430 Base-Backbone interact. energy: -0.166 local terms energy: -121.384963 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 3.565 (S_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: 74 Temperature: 0.900000 Total energy: -620.256304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.256304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.489679 (E_RNA) where: Base-Base interactions energy: -455.423 where: short stacking energy: -175.787 Base-Backbone interact. energy: -0.002 local terms energy: -165.064440 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.698 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: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -605.736518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.736518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.815398 (E_RNA) where: Base-Base interactions energy: -448.957 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.001 local terms energy: -156.856936 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -47.927 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -609.817931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.817931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.036621 (E_RNA) where: Base-Base interactions energy: -446.481 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.000 local terms energy: -163.555027 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -52.319 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: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -606.554705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.554705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.676956 (E_RNA) where: Base-Base interactions energy: -444.675 where: short stacking energy: -168.392 Base-Backbone interact. energy: -0.002 local terms energy: -162.192368 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -46.553 Dist. restrs. and SS energy: 0.122 (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: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -570.854939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.854939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.215892 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.292 local terms energy: -139.122103 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -571.446656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.446656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.876794 (E_RNA) where: Base-Base interactions energy: -430.152 where: short stacking energy: -162.364 Base-Backbone interact. energy: 0.436 local terms energy: -142.160330 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -45.546 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: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -527.031180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.031180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.965916 (E_RNA) where: Base-Base interactions energy: -390.684 where: short stacking energy: -150.665 Base-Backbone interact. energy: 0.342 local terms energy: -137.624148 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.935 (S_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: 74 Temperature: 1.250000 Total energy: -516.856742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.856742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.815122 (E_RNA) where: Base-Base interactions energy: -371.090 where: short stacking energy: -136.336 Base-Backbone interact. energy: -0.003 local terms energy: -147.046975 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -510.573172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.573172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.390810 (E_RNA) where: Base-Base interactions energy: -380.088 where: short stacking energy: -143.420 Base-Backbone interact. energy: 0.808 local terms energy: -133.109996 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -495.476853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.476853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.210213 (E_RNA) where: Base-Base interactions energy: -368.760 where: short stacking energy: -129.167 Base-Backbone interact. energy: 2.118 local terms energy: -130.568986 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -616.757743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.757743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.877963 (E_RNA) where: Base-Base interactions energy: -459.469 where: short stacking energy: -178.518 Base-Backbone interact. energy: -0.002 local terms energy: -157.407872 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -601.669547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.669547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.747903 (E_RNA) where: Base-Base interactions energy: -445.264 where: short stacking energy: -169.354 Base-Backbone interact. energy: -0.001 local terms energy: -156.482664 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -49.060 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -606.308094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.308094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.456238 (E_RNA) where: Base-Base interactions energy: -450.049 where: short stacking energy: -171.163 Base-Backbone interact. energy: -0.002 local terms energy: -156.404567 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -48.479 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: 75 Temperature: 1.050000 Total energy: -602.417128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.417128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.601601 (E_RNA) where: Base-Base interactions energy: -439.987 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.000 local terms energy: -162.614117 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -575.660579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.660579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.808722 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.705 local terms energy: -148.385385 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -529.469823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.469823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.206722 (E_RNA) where: Base-Base interactions energy: -387.905 where: short stacking energy: -140.707 Base-Backbone interact. energy: -0.904 local terms energy: -141.397787 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -37.655 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: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -546.596780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.596780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.147646 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -150.054 Base-Backbone interact. energy: 0.254 local terms energy: -139.969725 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -42.736 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: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -504.324691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.324691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.643618 (E_RNA) where: Base-Base interactions energy: -387.250 where: short stacking energy: -138.289 Base-Backbone interact. energy: 0.944 local terms energy: -118.337075 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -33.422 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: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -547.270039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.270039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.747169 (E_RNA) where: Base-Base interactions energy: -411.400 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.462 local terms energy: -137.272349 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -47.767 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -481.473520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.473520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.976903 (E_RNA) where: Base-Base interactions energy: -366.277 where: short stacking energy: -138.167 Base-Backbone interact. energy: -0.008 local terms energy: -116.691954 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -36.363 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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -612.369025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.369025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.496863 (E_RNA) where: Base-Base interactions energy: -451.232 where: short stacking energy: -171.027 Base-Backbone interact. energy: -0.000 local terms energy: -162.368706 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -608.664708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.664708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.932605 (E_RNA) where: Base-Base interactions energy: -448.510 where: short stacking energy: -168.425 Base-Backbone interact. energy: -0.001 local terms energy: -161.411137 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -597.753108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.753108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.105362 (E_RNA) where: Base-Base interactions energy: -436.595 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.002 local terms energy: -164.846538 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -49.423 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -601.102332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.102332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.407020 (E_RNA) where: Base-Base interactions energy: -436.139 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.122 local terms energy: -165.146002 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -36.348 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.851 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: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -580.396476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.396476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.778661 (E_RNA) where: Base-Base interactions energy: -423.308 where: short stacking energy: -160.097 Base-Backbone interact. energy: -0.001 local terms energy: -157.469624 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -521.223810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.223810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.957020 (E_RNA) where: Base-Base interactions energy: -392.994 where: short stacking energy: -139.219 Base-Backbone interact. energy: 0.155 local terms energy: -129.117583 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -37.274 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: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -549.490926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.490926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.519730 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.063 local terms energy: -137.581235 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -43.867 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -528.325877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.325877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.696965 (E_RNA) where: Base-Base interactions energy: -397.877 where: short stacking energy: -146.628 Base-Backbone interact. energy: 0.469 local terms energy: -131.289209 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -550.930561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.930561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.210602 (E_RNA) where: Base-Base interactions energy: -426.857 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.612 local terms energy: -124.044530 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -492.676052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.676052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.287611 (E_RNA) where: Base-Base interactions energy: -376.505 where: short stacking energy: -135.374 Base-Backbone interact. energy: -0.105 local terms energy: -116.677161 where: bonds (distance) C4'-P energy: -8.061 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.207 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: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -611.426157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.426157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.537795 (E_RNA) where: Base-Base interactions energy: -450.770 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.156 local terms energy: -160.611104 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -608.622833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.622833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.072235 (E_RNA) where: Base-Base interactions energy: -452.318 where: short stacking energy: -173.414 Base-Backbone interact. energy: -0.176 local terms energy: -156.577497 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -51.176 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: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -605.409133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.409133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.780267 (E_RNA) where: Base-Base interactions energy: -451.543 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.124 local terms energy: -154.113662 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -596.648771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.648771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.124318 (E_RNA) where: Base-Base interactions energy: -449.614 where: short stacking energy: -174.963 Base-Backbone interact. energy: -0.006 local terms energy: -147.504233 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -48.473 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: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -575.808409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.808409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.101842 (E_RNA) where: Base-Base interactions energy: -428.668 where: short stacking energy: -163.509 Base-Backbone interact. energy: -0.011 local terms energy: -147.422626 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -49.613 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: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -551.691483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.691483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.467760 (E_RNA) where: Base-Base interactions energy: -418.682 where: short stacking energy: -152.109 Base-Backbone interact. energy: -0.051 local terms energy: -137.093127 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -518.915030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.915030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.885019 (E_RNA) where: Base-Base interactions energy: -390.141 where: short stacking energy: -145.677 Base-Backbone interact. energy: -0.078 local terms energy: -130.665999 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -556.962692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.962692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.278370 (E_RNA) where: Base-Base interactions energy: -432.354 where: short stacking energy: -163.478 Base-Backbone interact. energy: 2.472 local terms energy: -128.879205 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -507.649621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.649621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.328221 (E_RNA) where: Base-Base interactions energy: -364.299 where: short stacking energy: -135.210 Base-Backbone interact. energy: 0.782 local terms energy: -144.811712 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -39.089 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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -467.097689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.097689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.096172 (E_RNA) where: Base-Base interactions energy: -341.644 where: short stacking energy: -130.649 Base-Backbone interact. energy: 0.090 local terms energy: -127.542057 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -37.893 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: 1, replica: 4 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -614.271090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.271090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.366860 (E_RNA) where: Base-Base interactions energy: -450.749 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.042 local terms energy: -163.599437 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -616.862959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.862959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.097536 (E_RNA) where: Base-Base interactions energy: -449.520 where: short stacking energy: -169.469 Base-Backbone interact. energy: -0.001 local terms energy: -167.576908 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.816 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: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -607.344963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.344963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.489590 (E_RNA) where: Base-Base interactions energy: -449.382 where: short stacking energy: -177.781 Base-Backbone interact. energy: -0.041 local terms energy: -158.066449 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -593.016850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.016850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164020 (E_RNA) where: Base-Base interactions energy: -445.016 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.628 local terms energy: -147.686790 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -583.781882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.781882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.330910 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -164.942 Base-Backbone interact. energy: -0.122 local terms energy: -156.174622 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -47.519 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: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -550.850872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.850872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.027099 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -153.699 Base-Backbone interact. energy: -0.040 local terms energy: -138.911564 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -522.645551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.645551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.922978 (E_RNA) where: Base-Base interactions energy: -395.694 where: short stacking energy: -147.718 Base-Backbone interact. energy: 1.617 local terms energy: -133.845782 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 5.277 (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: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -540.862177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.862177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.196425 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -153.664 Base-Backbone interact. energy: -0.060 local terms energy: -130.353423 where: bonds (distance) C4'-P energy: -9.861 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -492.078866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.078866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.173672 (E_RNA) where: Base-Base interactions energy: -369.575 where: short stacking energy: -137.088 Base-Backbone interact. energy: 4.609 local terms energy: -129.206999 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -508.919714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.919714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.740659 (E_RNA) where: Base-Base interactions energy: -374.890 where: short stacking energy: -131.541 Base-Backbone interact. energy: 2.125 local terms energy: -136.975664 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -617.984352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.984352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.614685 (E_RNA) where: Base-Base interactions energy: -451.436 where: short stacking energy: -171.532 Base-Backbone interact. energy: -0.002 local terms energy: -167.175951 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -28.818 tors. eta vs tors. theta energy: -51.192 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -613.021836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.021836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.307315 (E_RNA) where: Base-Base interactions energy: -444.663 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.076 local terms energy: -168.568388 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -51.059 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: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -604.502017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.502017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.646389 (E_RNA) where: Base-Base interactions energy: -446.211 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.001 local terms energy: -158.434594 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -600.874226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.874226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.338452 (E_RNA) where: Base-Base interactions energy: -442.776 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.042 local terms energy: -158.817950 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -594.417323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.417323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.320656 (E_RNA) where: Base-Base interactions energy: -443.465 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.212 local terms energy: -151.643729 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -47.743 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: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -552.714327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.714327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.886126 (E_RNA) where: Base-Base interactions energy: -411.575 where: short stacking energy: -149.333 Base-Backbone interact. energy: -0.027 local terms energy: -141.283913 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -43.451 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: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -514.020497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.020497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.112071 (E_RNA) where: Base-Base interactions energy: -380.352 where: short stacking energy: -130.187 Base-Backbone interact. energy: 3.089 local terms energy: -137.849665 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -500.270892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.270892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.364823 (E_RNA) where: Base-Base interactions energy: -383.096 where: short stacking energy: -145.023 Base-Backbone interact. energy: 2.598 local terms energy: -120.867282 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -546.924896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.924896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.823777 (E_RNA) where: Base-Base interactions energy: -407.648 where: short stacking energy: -154.986 Base-Backbone interact. energy: -0.008 local terms energy: -140.168596 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -47.628 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: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -502.848027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.848027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.761977 (E_RNA) where: Base-Base interactions energy: -369.350 where: short stacking energy: -142.246 Base-Backbone interact. energy: 0.803 local terms energy: -135.214543 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.914 (S_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: 80 Temperature: 0.900000 Total energy: -620.461044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.461044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.884043 (E_RNA) where: Base-Base interactions energy: -453.154 where: short stacking energy: -179.293 Base-Backbone interact. energy: -0.003 local terms energy: -167.727808 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -52.167 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: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -610.123042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.123042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.273406 (E_RNA) where: Base-Base interactions energy: -446.343 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.041 local terms energy: -164.258325 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -609.717307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.717307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.843934 (E_RNA) where: Base-Base interactions energy: -442.739 where: short stacking energy: -170.545 Base-Backbone interact. energy: 0.878 local terms energy: -167.982396 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.870 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: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -600.021771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.021771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.229557 (E_RNA) where: Base-Base interactions energy: -433.789 where: short stacking energy: -172.089 Base-Backbone interact. energy: -0.003 local terms energy: -166.437087 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -49.717 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: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -591.927626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.927626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.142736 (E_RNA) where: Base-Base interactions energy: -429.765 where: short stacking energy: -172.957 Base-Backbone interact. energy: -0.242 local terms energy: -162.135405 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -554.607749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.607749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.115874 (E_RNA) where: Base-Base interactions energy: -412.144 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.066 local terms energy: -142.905720 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -42.908 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -534.416276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.416276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.813753 (E_RNA) where: Base-Base interactions energy: -396.153 where: short stacking energy: -153.352 Base-Backbone interact. energy: 3.065 local terms energy: -141.725268 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -496.987912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.987912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.912963 (E_RNA) where: Base-Base interactions energy: -368.940 where: short stacking energy: -139.851 Base-Backbone interact. energy: -0.211 local terms energy: -128.761621 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -539.630289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.630289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.834627 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.273 local terms energy: -125.847566 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -481.501746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.501746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.893953 (E_RNA) where: Base-Base interactions energy: -354.996 where: short stacking energy: -128.420 Base-Backbone interact. energy: 4.689 local terms energy: -133.587535 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -37.312 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: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -622.487038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.487038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.593932 (E_RNA) where: Base-Base interactions energy: -454.544 where: short stacking energy: -175.744 Base-Backbone interact. energy: -0.001 local terms energy: -168.048214 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -52.132 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -612.923015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.923015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.155662 (E_RNA) where: Base-Base interactions energy: -448.316 where: short stacking energy: -171.074 Base-Backbone interact. energy: -0.122 local terms energy: -168.148289 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -601.444831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.444831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.756317 (E_RNA) where: Base-Base interactions energy: -439.623 where: short stacking energy: -167.370 Base-Backbone interact. energy: -0.001 local terms energy: -162.132586 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -50.255 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: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -593.305339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.305339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487173 (E_RNA) where: Base-Base interactions energy: -430.095 where: short stacking energy: -171.513 Base-Backbone interact. energy: -0.005 local terms energy: -163.387041 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -34.389 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -597.075609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.075609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.517918 (E_RNA) where: Base-Base interactions energy: -438.907 where: short stacking energy: -167.884 Base-Backbone interact. energy: -0.001 local terms energy: -158.609171 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -49.312 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: 81 Temperature: 1.150000 Total energy: -559.967111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.967111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.384104 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -156.216 Base-Backbone interact. energy: 0.035 local terms energy: -150.394323 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -50.620 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -526.513393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.513393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.004121 (E_RNA) where: Base-Base interactions energy: -406.472 where: short stacking energy: -143.277 Base-Backbone interact. energy: -0.822 local terms energy: -119.710253 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -38.655 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -530.374634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.374634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.702358 (E_RNA) where: Base-Base interactions energy: -397.432 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.008 local terms energy: -136.993037 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.731 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -500.360617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.360617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.301530 (E_RNA) where: Base-Base interactions energy: -364.709 where: short stacking energy: -131.563 Base-Backbone interact. energy: 1.344 local terms energy: -137.937158 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -36.346 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: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -488.526445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.526445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.372762 (E_RNA) where: Base-Base interactions energy: -363.803 where: short stacking energy: -136.056 Base-Backbone interact. energy: -0.235 local terms energy: -127.334425 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -619.767816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.767816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.768521 (E_RNA) where: Base-Base interactions energy: -446.127 where: short stacking energy: -170.559 Base-Backbone interact. energy: -0.000 local terms energy: -173.926250 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -26.994 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.001 (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: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -608.664073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.664073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.797563 (E_RNA) where: Base-Base interactions energy: -443.632 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.001 local terms energy: -165.164733 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -51.259 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: 82 Temperature: 1.000000 Total energy: -601.865471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.865471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.314495 (E_RNA) where: Base-Base interactions energy: -447.477 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.001 local terms energy: -154.836952 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -50.468 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: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -597.351689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.351689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.712178 (E_RNA) where: Base-Base interactions energy: -447.660 where: short stacking energy: -172.110 Base-Backbone interact. energy: -0.001 local terms energy: -151.357106 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -575.885157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.885157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.254368 (E_RNA) where: Base-Base interactions energy: -432.012 where: short stacking energy: -164.222 Base-Backbone interact. energy: -0.042 local terms energy: -144.200741 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -582.035548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.035548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.456745 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -166.501 Base-Backbone interact. energy: -0.001 local terms energy: -144.689037 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -47.494 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: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -538.289719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.289719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.475228 (E_RNA) where: Base-Base interactions energy: -394.544 where: short stacking energy: -148.524 Base-Backbone interact. energy: -0.273 local terms energy: -143.657924 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -524.318603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.318603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.691198 (E_RNA) where: Base-Base interactions energy: -391.046 where: short stacking energy: -138.469 Base-Backbone interact. energy: 0.636 local terms energy: -134.281822 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -41.355 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: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -488.571784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.571784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.722469 (E_RNA) where: Base-Base interactions energy: -362.943 where: short stacking energy: -134.062 Base-Backbone interact. energy: -1.086 local terms energy: -127.693718 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 3.151 (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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -475.346933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.346933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.116740 (E_RNA) where: Base-Base interactions energy: -359.371 where: short stacking energy: -134.602 Base-Backbone interact. energy: 3.288 local terms energy: -122.034318 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -34.714 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -611.063397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.063397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.332524 (E_RNA) where: Base-Base interactions energy: -446.429 where: short stacking energy: -175.729 Base-Backbone interact. energy: -0.240 local terms energy: -164.757124 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -614.681986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.681986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.779086 (E_RNA) where: Base-Base interactions energy: -452.090 where: short stacking energy: -175.252 Base-Backbone interact. energy: -0.003 local terms energy: -162.686446 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -50.985 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -604.487354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.487354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.973357 (E_RNA) where: Base-Base interactions energy: -445.987 where: short stacking energy: -175.552 Base-Backbone interact. energy: -0.399 local terms energy: -158.587806 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -52.291 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: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -576.736054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.736054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.910347 (E_RNA) where: Base-Base interactions energy: -426.583 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.029 local terms energy: -151.111051 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -591.625027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.625027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.721919 (E_RNA) where: Base-Base interactions energy: -431.179 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.004 local terms energy: -160.538945 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -573.863689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.863689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.389781 (E_RNA) where: Base-Base interactions energy: -426.048 where: short stacking energy: -160.134 Base-Backbone interact. energy: 0.447 local terms energy: -148.788166 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -50.401 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -541.586250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.586250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.236907 (E_RNA) where: Base-Base interactions energy: -402.392 where: short stacking energy: -152.050 Base-Backbone interact. energy: -0.011 local terms energy: -140.833846 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -490.386457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.386457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.644851 (E_RNA) where: Base-Base interactions energy: -369.887 where: short stacking energy: -136.729 Base-Backbone interact. energy: -0.479 local terms energy: -121.278596 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -33.889 Dist. restrs. and SS energy: 1.258 (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: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -532.722537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.722537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.593650 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -141.650 Base-Backbone interact. energy: 1.471 local terms energy: -142.557252 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -42.222 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: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -476.849571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.849571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.638547 (E_RNA) where: Base-Base interactions energy: -359.310 where: short stacking energy: -119.590 Base-Backbone interact. energy: -1.079 local terms energy: -117.248765 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -619.534970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.534970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.877584 (E_RNA) where: Base-Base interactions energy: -449.403 where: short stacking energy: -173.353 Base-Backbone interact. energy: -0.123 local terms energy: -170.350790 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -48.775 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: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -609.860076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.860076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.049690 (E_RNA) where: Base-Base interactions energy: -439.782 where: short stacking energy: -171.070 Base-Backbone interact. energy: -0.003 local terms energy: -170.265377 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -583.875499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.875499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275857 (E_RNA) where: Base-Base interactions energy: -439.261 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.007 local terms energy: -145.318480 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -589.494265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.494265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.825464 (E_RNA) where: Base-Base interactions energy: -431.160 where: short stacking energy: -164.412 Base-Backbone interact. energy: -0.325 local terms energy: -158.340748 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -51.055 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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -587.813805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.813805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.099396 (E_RNA) where: Base-Base interactions energy: -438.445 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.001 local terms energy: -149.653288 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -50.282 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: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -573.972628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.972628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.099949 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.047 local terms energy: -147.596018 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -46.470 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: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -530.252583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.252583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.690928 (E_RNA) where: Base-Base interactions energy: -392.987 where: short stacking energy: -135.052 Base-Backbone interact. energy: -0.177 local terms energy: -137.590200 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -500.560933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.560933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.694488 (E_RNA) where: Base-Base interactions energy: -366.623 where: short stacking energy: -132.588 Base-Backbone interact. energy: 0.280 local terms energy: -137.352222 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 3.134 (S_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: 84 Temperature: 1.300000 Total energy: -503.554360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.554360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.790920 (E_RNA) where: Base-Base interactions energy: -380.214 where: short stacking energy: -143.249 Base-Backbone interact. energy: 0.623 local terms energy: -125.199978 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -34.783 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: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -490.974814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.974814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.649462 (E_RNA) where: Base-Base interactions energy: -355.682 where: short stacking energy: -132.071 Base-Backbone interact. energy: 2.553 local terms energy: -142.520520 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 4.675 (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: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -620.837476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.837476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.093079 (E_RNA) where: Base-Base interactions energy: -456.330 where: short stacking energy: -177.551 Base-Backbone interact. energy: -0.000 local terms energy: -164.762907 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -50.210 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: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -605.471124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.471124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.693720 (E_RNA) where: Base-Base interactions energy: -446.965 where: short stacking energy: -172.762 Base-Backbone interact. energy: -0.042 local terms energy: -158.686679 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -590.915579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.046912 (E_RNA) where: Base-Base interactions energy: -445.182 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.415 local terms energy: -147.183564 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -50.182 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.733 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -591.826733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.826733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.395207 (E_RNA) where: Base-Base interactions energy: -434.357 where: short stacking energy: -167.764 Base-Backbone interact. energy: -0.002 local terms energy: -158.035987 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -49.954 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: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -589.326013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.326013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.739600 (E_RNA) where: Base-Base interactions energy: -437.098 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.001 local terms energy: -152.640978 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -50.272 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: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -568.533681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.533681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.191112 (E_RNA) where: Base-Base interactions energy: -431.116 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.320 local terms energy: -138.266059 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -533.423320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.423320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.979499 (E_RNA) where: Base-Base interactions energy: -404.253 where: short stacking energy: -136.695 Base-Backbone interact. energy: -0.256 local terms energy: -129.470854 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -535.627905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.627905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.174307 (E_RNA) where: Base-Base interactions energy: -409.222 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.107 local terms energy: -126.845199 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -38.337 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: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -502.785991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.785991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.302996 (E_RNA) where: Base-Base interactions energy: -371.660 where: short stacking energy: -130.809 Base-Backbone interact. energy: 0.439 local terms energy: -133.115774 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -499.321043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.321043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.485237 (E_RNA) where: Base-Base interactions energy: -376.641 where: short stacking energy: -135.701 Base-Backbone interact. energy: -1.011 local terms energy: -125.833329 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -616.269579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.269579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.469917 (E_RNA) where: Base-Base interactions energy: -446.254 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.001 local terms energy: -170.214987 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -49.828 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: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -606.803068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.803068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.000184 (E_RNA) where: Base-Base interactions energy: -449.979 where: short stacking energy: -172.712 Base-Backbone interact. energy: -0.001 local terms energy: -157.020769 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -48.137 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: 86 Temperature: 1.000000 Total energy: -600.554203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.554203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.690794 (E_RNA) where: Base-Base interactions energy: -434.936 where: short stacking energy: -170.399 Base-Backbone interact. energy: 0.689 local terms energy: -166.443988 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -49.840 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: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -589.700147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.700147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919656 (E_RNA) where: Base-Base interactions energy: -437.513 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.307 local terms energy: -152.107279 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -574.500683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.500683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.869912 (E_RNA) where: Base-Base interactions energy: -433.408 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.002 local terms energy: -141.789123 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -588.521385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.521385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.808178 (E_RNA) where: Base-Base interactions energy: -433.123 where: short stacking energy: -169.498 Base-Backbone interact. energy: -0.011 local terms energy: -155.673710 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -539.914380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.914380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.127136 (E_RNA) where: Base-Base interactions energy: -408.516 where: short stacking energy: -148.546 Base-Backbone interact. energy: 5.308 local terms energy: -136.918974 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -41.807 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: 86 Temperature: 1.250000 Total energy: -511.833321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.833321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.498494 (E_RNA) where: Base-Base interactions energy: -394.517 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.016 local terms energy: -118.965612 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -40.696 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: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -506.480166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.480166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.389480 (E_RNA) where: Base-Base interactions energy: -392.045 where: short stacking energy: -147.141 Base-Backbone interact. energy: 2.638 local terms energy: -117.983080 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -500.499771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.499771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.262162 (E_RNA) where: Base-Base interactions energy: -363.437 where: short stacking energy: -128.754 Base-Backbone interact. energy: -1.567 local terms energy: -140.258559 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -615.316087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.316087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.412624 (E_RNA) where: Base-Base interactions energy: -451.312 where: short stacking energy: -174.578 Base-Backbone interact. energy: -0.238 local terms energy: -163.862515 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -610.784548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.784548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.887410 (E_RNA) where: Base-Base interactions energy: -450.745 where: short stacking energy: -171.640 Base-Backbone interact. energy: -0.587 local terms energy: -159.555581 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -51.619 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: 87 Temperature: 1.000000 Total energy: -604.869683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.869683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.321477 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -170.953 Base-Backbone interact. energy: -0.006 local terms energy: -163.289711 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -49.602 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: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -586.017034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.017034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.188023 (E_RNA) where: Base-Base interactions energy: -437.596 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.052 local terms energy: -148.782514 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -582.110213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.452356 (E_RNA) where: Base-Base interactions energy: -437.896 where: short stacking energy: -168.366 Base-Backbone interact. energy: -0.281 local terms energy: -145.288898 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -592.384401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.879343 (E_RNA) where: Base-Base interactions energy: -437.069 where: short stacking energy: -170.640 Base-Backbone interact. energy: -0.241 local terms energy: -155.569052 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -50.092 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: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -542.680525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.680525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.419387 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -152.384 Base-Backbone interact. energy: -1.491 local terms energy: -142.110697 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -503.524093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.524093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.588988 (E_RNA) where: Base-Base interactions energy: -377.298 where: short stacking energy: -143.797 Base-Backbone interact. energy: -0.008 local terms energy: -127.283314 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -41.355 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -506.716987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.716987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.349444 (E_RNA) where: Base-Base interactions energy: -372.287 where: short stacking energy: -137.791 Base-Backbone interact. energy: -0.035 local terms energy: -137.027642 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. 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: -503.531156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.531156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.317219 (E_RNA) where: Base-Base interactions energy: -372.941 where: short stacking energy: -132.172 Base-Backbone interact. energy: 0.994 local terms energy: -135.370128 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -614.731368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.731368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.902161 (E_RNA) where: Base-Base interactions energy: -454.912 where: short stacking energy: -175.092 Base-Backbone interact. energy: -0.001 local terms energy: -159.989465 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -606.660444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.660444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.861874 (E_RNA) where: Base-Base interactions energy: -444.924 where: short stacking energy: -164.127 Base-Backbone interact. energy: -0.005 local terms energy: -161.932611 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -50.662 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: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -591.211949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.211949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.566327 (E_RNA) where: Base-Base interactions energy: -435.587 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.011 local terms energy: -158.053346 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -598.700743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.700743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.882408 (E_RNA) where: Base-Base interactions energy: -447.394 where: short stacking energy: -173.694 Base-Backbone interact. energy: -0.026 local terms energy: -151.462889 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -49.319 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: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -591.905901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.905901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.115837 (E_RNA) where: Base-Base interactions energy: -439.205 where: short stacking energy: -167.936 Base-Backbone interact. energy: -0.001 local terms energy: -152.909974 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -582.122564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.122564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.243064 (E_RNA) where: Base-Base interactions energy: -433.794 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.229 local terms energy: -148.219663 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -523.453884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.453884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.344278 (E_RNA) where: Base-Base interactions energy: -392.321 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.105 local terms energy: -131.917956 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -39.637 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: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -530.458266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.458266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.673481 (E_RNA) where: Base-Base interactions energy: -393.167 where: short stacking energy: -144.652 Base-Backbone interact. energy: 1.178 local terms energy: -139.684312 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -38.471 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: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -493.585097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.585097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.739118 (E_RNA) where: Base-Base interactions energy: -364.832 where: short stacking energy: -138.714 Base-Backbone interact. energy: -0.300 local terms energy: -132.607308 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 4.154 (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: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -492.278246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.278246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.116069 (E_RNA) where: Base-Base interactions energy: -369.200 where: short stacking energy: -134.172 Base-Backbone interact. energy: 0.206 local terms energy: -126.122013 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 2.838 (S_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: 89 Temperature: 0.900000 Total energy: -606.821281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.821281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.527406 (E_RNA) where: Base-Base interactions energy: -444.815 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.005 local terms energy: -162.707290 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.242 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -605.762794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.762794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.022598 (E_RNA) where: Base-Base interactions energy: -447.763 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.004 local terms energy: -159.025081 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -604.352051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.352051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.478820 (E_RNA) where: Base-Base interactions energy: -442.573 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.000 local terms energy: -162.409316 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -596.228674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.228674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.541979 (E_RNA) where: Base-Base interactions energy: -441.182 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.003 local terms energy: -155.356514 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.901 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -595.340509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.340509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.554793 (E_RNA) where: Base-Base interactions energy: -443.114 where: short stacking energy: -167.778 Base-Backbone interact. energy: -0.254 local terms energy: -152.187123 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -48.411 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: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -576.640050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.640050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.281336 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -163.691 Base-Backbone interact. energy: -0.003 local terms energy: -149.315193 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.008 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: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -530.139023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.139023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.619871 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -148.557 Base-Backbone interact. energy: 1.476 local terms energy: -130.441617 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -40.356 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: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -539.807640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.807640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.957615 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -144.062 Base-Backbone interact. energy: -0.313 local terms energy: -133.154899 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -39.772 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: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -500.983868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.983868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.675172 (E_RNA) where: Base-Base interactions energy: -387.297 where: short stacking energy: -143.930 Base-Backbone interact. energy: -0.012 local terms energy: -116.366539 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -488.563103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.563103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.826662 (E_RNA) where: Base-Base interactions energy: -374.948 where: short stacking energy: -133.888 Base-Backbone interact. energy: 6.173 local terms energy: -123.052493 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 3.264 (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: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -607.242970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.242970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.424359 (E_RNA) where: Base-Base interactions energy: -449.778 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.013 local terms energy: -158.629256 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.021 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -610.428416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.428416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.616981 (E_RNA) where: Base-Base interactions energy: -451.166 where: short stacking energy: -169.865 Base-Backbone interact. energy: -0.003 local terms energy: -159.447674 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -49.230 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: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -610.400974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.400974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.923956 (E_RNA) where: Base-Base interactions energy: -440.324 where: short stacking energy: -175.285 Base-Backbone interact. energy: -0.002 local terms energy: -170.598140 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -49.546 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: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -586.352294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.352294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.520196 (E_RNA) where: Base-Base interactions energy: -438.768 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.004 local terms energy: -147.748199 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -48.251 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: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -581.035811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.035811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142386 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -157.008 Base-Backbone interact. energy: -0.413 local terms energy: -158.693746 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -48.458 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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -576.745973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.745973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.317040 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -157.074 Base-Backbone interact. energy: 0.789 local terms energy: -158.111348 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -47.381 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: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -541.082462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.082462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.223294 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -156.115 Base-Backbone interact. energy: 3.881 local terms energy: -135.228492 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -42.855 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: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -525.831576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.831576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.036683 (E_RNA) where: Base-Base interactions energy: -398.333 where: short stacking energy: -145.556 Base-Backbone interact. energy: -0.108 local terms energy: -127.594897 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -487.982323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.982323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.141500 (E_RNA) where: Base-Base interactions energy: -372.407 where: short stacking energy: -133.261 Base-Backbone interact. energy: 1.290 local terms energy: -118.024369 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -37.551 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: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -481.613059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.613059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.408439 (E_RNA) where: Base-Base interactions energy: -373.768 where: short stacking energy: -136.695 Base-Backbone interact. energy: 1.006 local terms energy: -110.646522 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 1.795 (S_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: 91 Temperature: 0.900000 Total energy: -610.149636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.149636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.553270 (E_RNA) where: Base-Base interactions energy: -451.454 where: short stacking energy: -174.754 Base-Backbone interact. energy: -0.001 local terms energy: -159.337995 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -605.848779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.848779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.921277 (E_RNA) where: Base-Base interactions energy: -445.544 where: short stacking energy: -170.309 Base-Backbone interact. energy: -0.002 local terms energy: -160.374976 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -47.203 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -598.912872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.006590 (E_RNA) where: Base-Base interactions energy: -439.357 where: short stacking energy: -171.058 Base-Backbone interact. energy: -0.165 local terms energy: -159.484908 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -583.504030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.504030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.840194 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -167.286 Base-Backbone interact. energy: -0.003 local terms energy: -149.845107 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -50.470 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: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -596.309500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.309500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.566869 (E_RNA) where: Base-Base interactions energy: -437.242 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.238 local terms energy: -159.629435 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -534.561863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.561863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.768176 (E_RNA) where: Base-Base interactions energy: -399.535 where: short stacking energy: -148.277 Base-Backbone interact. energy: 5.463 local terms energy: -141.696108 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -39.137 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: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -569.275212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.275212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.478486 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -164.400 Base-Backbone interact. energy: 1.052 local terms energy: -155.048001 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -49.150 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: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -513.622612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.622612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.277158 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.008 local terms energy: -138.551560 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 1.655 (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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -503.518396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.518396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.081398 (E_RNA) where: Base-Base interactions energy: -374.361 where: short stacking energy: -136.960 Base-Backbone interact. energy: 0.366 local terms energy: -133.086532 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -480.288432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.288432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.380887 (E_RNA) where: Base-Base interactions energy: -366.432 where: short stacking energy: -136.391 Base-Backbone interact. energy: -0.200 local terms energy: -115.306139 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -604.776289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.776289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.808764 (E_RNA) where: Base-Base interactions energy: -445.383 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.000 local terms energy: -159.424815 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -49.677 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: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -603.241444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.241444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.360961 (E_RNA) where: Base-Base interactions energy: -447.726 where: short stacking energy: -169.976 Base-Backbone interact. energy: -0.002 local terms energy: -155.669963 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -601.040869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.040869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.457408 (E_RNA) where: Base-Base interactions energy: -438.610 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.000 local terms energy: -162.846713 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.383 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -603.171008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.171008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247221 (E_RNA) where: Base-Base interactions energy: -443.943 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.001 local terms energy: -159.303843 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -47.952 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: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -552.559987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.559987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.004282 (E_RNA) where: Base-Base interactions energy: -405.141 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.482 local terms energy: -147.381324 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -575.378117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.378117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.000744 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.043 local terms energy: -150.955515 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -48.041 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -534.743062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.743062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.801338 (E_RNA) where: Base-Base interactions energy: -407.501 where: short stacking energy: -150.259 Base-Backbone interact. energy: 4.776 local terms energy: -132.076285 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -579.262362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.262362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.693824 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.007 local terms energy: -149.087412 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -46.076 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: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -496.459531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.459531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.564903 (E_RNA) where: Base-Base interactions energy: -374.056 where: short stacking energy: -137.301 Base-Backbone interact. energy: 1.850 local terms energy: -129.359224 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 5.105 (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: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -494.725939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.725939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.195091 (E_RNA) where: Base-Base interactions energy: -366.342 where: short stacking energy: -141.936 Base-Backbone interact. energy: -0.048 local terms energy: -131.805397 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -610.725432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.725432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.903476 (E_RNA) where: Base-Base interactions energy: -451.900 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.002 local terms energy: -159.001982 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -610.665706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.665706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.828305 (E_RNA) where: Base-Base interactions energy: -448.139 where: short stacking energy: -173.234 Base-Backbone interact. energy: -0.002 local terms energy: -162.686750 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -48.752 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: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -599.954000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.954000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.252245 (E_RNA) where: Base-Base interactions energy: -446.093 where: short stacking energy: -174.014 Base-Backbone interact. energy: -0.050 local terms energy: -154.109267 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -48.939 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: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -604.160987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.160987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.289434 (E_RNA) where: Base-Base interactions energy: -440.034 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.001 local terms energy: -164.254370 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -51.524 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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -556.770264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.770264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.044041 (E_RNA) where: Base-Base interactions energy: -410.594 where: short stacking energy: -148.200 Base-Backbone interact. energy: -0.308 local terms energy: -146.141905 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -42.367 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: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -535.145033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.145033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.582607 (E_RNA) where: Base-Base interactions energy: -400.664 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.084 local terms energy: -135.835156 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -39.809 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: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -580.433154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.433154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.266942 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.001 local terms energy: -156.182693 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.634 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: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -559.299709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.299709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.339448 (E_RNA) where: Base-Base interactions energy: -427.558 where: short stacking energy: -164.443 Base-Backbone interact. energy: -0.001 local terms energy: -132.027444 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -45.808 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -501.808478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.808478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.907942 (E_RNA) where: Base-Base interactions energy: -373.330 where: short stacking energy: -137.657 Base-Backbone interact. energy: -0.346 local terms energy: -133.231395 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -500.474408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.474408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.876799 (E_RNA) where: Base-Base interactions energy: -380.565 where: short stacking energy: -143.169 Base-Backbone interact. energy: 1.220 local terms energy: -124.531755 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -612.861748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.861748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.000453 (E_RNA) where: Base-Base interactions energy: -444.123 where: short stacking energy: -172.122 Base-Backbone interact. energy: -0.002 local terms energy: -168.874998 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -50.533 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: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -597.432034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.432034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.631398 (E_RNA) where: Base-Base interactions energy: -445.486 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.280 local terms energy: -151.865012 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -46.952 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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -600.116663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.116663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.344739 (E_RNA) where: Base-Base interactions energy: -442.411 where: short stacking energy: -170.125 Base-Backbone interact. energy: -0.001 local terms energy: -158.655876 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -607.770656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.770656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.910278 (E_RNA) where: Base-Base interactions energy: -445.996 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.042 local terms energy: -161.872684 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -50.091 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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -551.895983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.895983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.039729 (E_RNA) where: Base-Base interactions energy: -414.376 where: short stacking energy: -151.110 Base-Backbone interact. energy: 3.153 local terms energy: -140.816242 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -42.384 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: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -546.788387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.788387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.380473 (E_RNA) where: Base-Base interactions energy: -399.960 where: short stacking energy: -153.835 Base-Backbone interact. energy: 1.610 local terms energy: -149.030656 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -40.608 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: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -582.164659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.164659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.442810 (E_RNA) where: Base-Base interactions energy: -432.053 where: short stacking energy: -161.979 Base-Backbone interact. energy: -0.161 local terms energy: -150.666167 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -567.981483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.981483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558692 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -158.647 Base-Backbone interact. energy: -0.001 local terms energy: -151.431849 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -497.047549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.047549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.929645 (E_RNA) where: Base-Base interactions energy: -365.049 where: short stacking energy: -133.436 Base-Backbone interact. energy: -0.456 local terms energy: -133.424358 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -37.427 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: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -498.109567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.109567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.757635 (E_RNA) where: Base-Base interactions energy: -378.680 where: short stacking energy: -139.408 Base-Backbone interact. energy: -0.249 local terms energy: -123.828520 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 4.648 (S_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: 95 Temperature: 0.900000 Total energy: -614.595610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.595610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.045242 (E_RNA) where: Base-Base interactions energy: -451.680 where: short stacking energy: -177.591 Base-Backbone interact. energy: -0.001 local terms energy: -164.345136 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -604.718778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.718778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.252887 (E_RNA) where: Base-Base interactions energy: -448.938 where: short stacking energy: -172.594 Base-Backbone interact. energy: -0.041 local terms energy: -156.452491 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -597.182966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.182966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.526501 (E_RNA) where: Base-Base interactions energy: -443.325 where: short stacking energy: -166.633 Base-Backbone interact. energy: -0.413 local terms energy: -153.788291 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -48.248 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: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -592.033397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.033397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.938768 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.123 local terms energy: -165.282188 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -49.799 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -547.789916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.789916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.250765 (E_RNA) where: Base-Base interactions energy: -405.374 where: short stacking energy: -146.380 Base-Backbone interact. energy: 0.115 local terms energy: -144.096868 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -582.340848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.340848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.525163 (E_RNA) where: Base-Base interactions energy: -444.617 where: short stacking energy: -168.227 Base-Backbone interact. energy: -0.019 local terms energy: -137.889389 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -48.375 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -553.243250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.243250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.749514 (E_RNA) where: Base-Base interactions energy: -407.727 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.123 local terms energy: -145.899629 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -41.383 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -578.260172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.260172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.375763 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.001 local terms energy: -157.843700 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -507.973130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.973130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.763967 (E_RNA) where: Base-Base interactions energy: -377.216 where: short stacking energy: -141.221 Base-Backbone interact. energy: -0.583 local terms energy: -133.964632 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 3.791 (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: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -495.817063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.817063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.284554 (E_RNA) where: Base-Base interactions energy: -368.441 where: short stacking energy: -147.196 Base-Backbone interact. energy: -0.394 local terms energy: -140.449269 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 13.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -609.514037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.514037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.965401 (E_RNA) where: Base-Base interactions energy: -451.662 where: short stacking energy: -172.801 Base-Backbone interact. energy: -0.002 local terms energy: -158.422895 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -603.095837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.095837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.213526 (E_RNA) where: Base-Base interactions energy: -446.185 where: short stacking energy: -171.980 Base-Backbone interact. energy: -0.004 local terms energy: -157.024676 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -604.916299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.916299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.030539 (E_RNA) where: Base-Base interactions energy: -441.957 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.001 local terms energy: -163.072863 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -589.765704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.765704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.891071 (E_RNA) where: Base-Base interactions energy: -435.813 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.001 local terms energy: -154.077475 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -595.024321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.024321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529376 (E_RNA) where: Base-Base interactions energy: -437.973 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.007 local terms energy: -157.549749 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -48.858 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: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -531.876008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.876008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.309022 (E_RNA) where: Base-Base interactions energy: -388.618 where: short stacking energy: -134.573 Base-Backbone interact. energy: -0.294 local terms energy: -144.746559 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -575.739849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.739849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.050687 (E_RNA) where: Base-Base interactions energy: -424.728 where: short stacking energy: -160.733 Base-Backbone interact. energy: 2.294 local terms energy: -153.616524 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -523.128296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.128296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.027462 (E_RNA) where: Base-Base interactions energy: -382.343 where: short stacking energy: -145.115 Base-Backbone interact. energy: -0.466 local terms energy: -141.218479 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -38.493 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: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -499.842251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.842251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.741927 (E_RNA) where: Base-Base interactions energy: -373.488 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.183 local terms energy: -133.071825 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -37.995 Dist. restrs. and SS energy: 6.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -503.079045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.079045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.154532 (E_RNA) where: Base-Base interactions energy: -389.307 where: short stacking energy: -140.449 Base-Backbone interact. energy: -0.532 local terms energy: -114.314900 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: 1.075 (S_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: 97 Temperature: 0.900000 Total energy: -606.851608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.851608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.084187 (E_RNA) where: Base-Base interactions energy: -446.031 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.123 local terms energy: -162.837824 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -612.997972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.997972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.060247 (E_RNA) where: Base-Base interactions energy: -457.366 where: short stacking energy: -174.475 Base-Backbone interact. energy: -0.239 local terms energy: -155.454832 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -608.895032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.895032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.621368 (E_RNA) where: Base-Base interactions energy: -443.060 where: short stacking energy: -172.065 Base-Backbone interact. energy: -0.001 local terms energy: -167.028142 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -52.688 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -593.893791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.893791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.387263 (E_RNA) where: Base-Base interactions energy: -439.886 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.000 local terms energy: -154.500737 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -586.657966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.657966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.224258 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -164.054 Base-Backbone interact. energy: -0.001 local terms energy: -150.875915 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -46.346 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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -565.504527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.504527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.946853 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.001 local terms energy: -136.998255 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -47.529 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: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -513.669830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.669830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.817308 (E_RNA) where: Base-Base interactions energy: -383.689 where: short stacking energy: -148.757 Base-Backbone interact. energy: -0.023 local terms energy: -132.489716 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -499.694812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.694812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.726133 (E_RNA) where: Base-Base interactions energy: -372.929 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.290 local terms energy: -133.507882 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -490.941856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.941856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.485234 (E_RNA) where: Base-Base interactions energy: -368.684 where: short stacking energy: -140.548 Base-Backbone interact. energy: 1.250 local terms energy: -124.050993 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -15.167 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -40.714 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: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -488.800843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.800843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.542815 (E_RNA) where: Base-Base interactions energy: -359.961 where: short stacking energy: -124.116 Base-Backbone interact. energy: -1.338 local terms energy: -129.244239 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -33.708 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -614.110811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.110811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.386453 (E_RNA) where: Base-Base interactions energy: -449.873 where: short stacking energy: -175.381 Base-Backbone interact. energy: -0.000 local terms energy: -164.512945 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -606.910535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.910535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.028850 (E_RNA) where: Base-Base interactions energy: -444.998 where: short stacking energy: -172.833 Base-Backbone interact. energy: -0.023 local terms energy: -162.213024 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -606.405456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.405456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.677139 (E_RNA) where: Base-Base interactions energy: -444.461 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.001 local terms energy: -162.214918 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -52.314 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: 98 Temperature: 1.050000 Total energy: -579.776747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.776747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.203391 (E_RNA) where: Base-Base interactions energy: -431.579 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.065 local terms energy: -148.559145 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -47.896 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: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -593.961373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.961373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.061588 (E_RNA) where: Base-Base interactions energy: -434.865 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.360 local terms energy: -158.836519 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -51.404 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -568.432621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.432621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.864296 (E_RNA) where: Base-Base interactions energy: -422.255 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.002 local terms energy: -146.606517 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -48.849 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -527.073931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.073931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.586487 (E_RNA) where: Base-Base interactions energy: -400.253 where: short stacking energy: -145.225 Base-Backbone interact. energy: 0.125 local terms energy: -128.670898 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -511.943863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.943863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.412027 (E_RNA) where: Base-Base interactions energy: -371.437 where: short stacking energy: -139.445 Base-Backbone interact. energy: -0.109 local terms energy: -141.865858 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 1.468 (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: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -508.331423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.331423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.902367 (E_RNA) where: Base-Base interactions energy: -381.366 where: short stacking energy: -138.207 Base-Backbone interact. energy: 0.775 local terms energy: -131.310863 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -494.150154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.150154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.251381 (E_RNA) where: Base-Base interactions energy: -368.138 where: short stacking energy: -132.717 Base-Backbone interact. energy: -0.242 local terms energy: -127.871185 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -38.500 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: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -607.457770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.601553 (E_RNA) where: Base-Base interactions energy: -448.904 where: short stacking energy: -172.796 Base-Backbone interact. energy: -0.001 local terms energy: -158.971627 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -608.931544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.931544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.309754 (E_RNA) where: Base-Base interactions energy: -445.682 where: short stacking energy: -171.885 Base-Backbone interact. energy: -0.042 local terms energy: -164.250736 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -605.392804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.392804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.722789 (E_RNA) where: Base-Base interactions energy: -445.631 where: short stacking energy: -166.955 Base-Backbone interact. energy: -0.002 local terms energy: -160.090649 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -50.845 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: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -600.225349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.225349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421849 (E_RNA) where: Base-Base interactions energy: -441.576 where: short stacking energy: -172.838 Base-Backbone interact. energy: -0.157 local terms energy: -158.688600 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -51.738 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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -586.217310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.217310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.585836 (E_RNA) where: Base-Base interactions energy: -433.238 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.001 local terms energy: -154.367076 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -582.212129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.212129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.247120 (E_RNA) where: Base-Base interactions energy: -430.646 where: short stacking energy: -160.112 Base-Backbone interact. energy: -0.581 local terms energy: -151.019685 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -519.462897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.462897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.155223 (E_RNA) where: Base-Base interactions energy: -384.956 where: short stacking energy: -146.771 Base-Backbone interact. energy: 1.410 local terms energy: -137.609387 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -39.844 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: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -504.868352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.868352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.969878 (E_RNA) where: Base-Base interactions energy: -377.126 where: short stacking energy: -147.984 Base-Backbone interact. energy: -0.132 local terms energy: -134.711652 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 7.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -518.324766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.324766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.758128 (E_RNA) where: Base-Base interactions energy: -381.697 where: short stacking energy: -145.490 Base-Backbone interact. energy: 0.110 local terms energy: -137.170941 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -40.105 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: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -479.687754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.687754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.954294 (E_RNA) where: Base-Base interactions energy: -360.882 where: short stacking energy: -131.148 Base-Backbone interact. energy: 0.478 local terms energy: -125.550035 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -608.779858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.779858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.129634 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.001 local terms energy: -165.710671 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -616.989153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.989153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.192847 (E_RNA) where: Base-Base interactions energy: -446.291 where: short stacking energy: -169.999 Base-Backbone interact. energy: -0.001 local terms energy: -170.900926 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -608.518344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.518344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.695470 (E_RNA) where: Base-Base interactions energy: -443.198 where: short stacking energy: -172.396 Base-Backbone interact. energy: -0.330 local terms energy: -165.167075 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -49.307 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -597.583520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.583520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.608366 (E_RNA) where: Base-Base interactions energy: -436.316 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.016 local terms energy: -161.579024 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -582.901663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.901663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.055863 (E_RNA) where: Base-Base interactions energy: -432.726 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.006 local terms energy: -150.323208 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -574.302217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.302217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.595112 (E_RNA) where: Base-Base interactions energy: -427.987 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.306 local terms energy: -146.302519 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -504.023856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.023856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.734616 (E_RNA) where: Base-Base interactions energy: -380.696 where: short stacking energy: -137.836 Base-Backbone interact. energy: -0.051 local terms energy: -124.987786 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -38.685 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -529.993377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.993377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.820031 (E_RNA) where: Base-Base interactions energy: -393.978 where: short stacking energy: -149.538 Base-Backbone interact. energy: 0.322 local terms energy: -137.163523 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.827 (S_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: 100 Temperature: 1.300000 Total energy: -484.293566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.293566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.399102 (E_RNA) where: Base-Base interactions energy: -356.275 where: short stacking energy: -140.231 Base-Backbone interact. energy: -0.415 local terms energy: -130.708988 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -39.250 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: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -480.690096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.690096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.557759 (E_RNA) where: Base-Base interactions energy: -363.788 where: short stacking energy: -131.949 Base-Backbone interact. energy: -0.768 local terms energy: -117.001843 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -36.826 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: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -607.883747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.883747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.126297 (E_RNA) where: Base-Base interactions energy: -451.757 where: short stacking energy: -173.446 Base-Backbone interact. energy: -0.003 local terms energy: -156.691885 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -608.498503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.498503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.700150 (E_RNA) where: Base-Base interactions energy: -446.061 where: short stacking energy: -169.629 Base-Backbone interact. energy: -0.601 local terms energy: -162.037917 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -50.831 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: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -604.331850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.331850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.450899 (E_RNA) where: Base-Base interactions energy: -443.912 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.001 local terms energy: -160.538468 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -48.295 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -597.319726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.319726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.393738 (E_RNA) where: Base-Base interactions energy: -437.531 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.040 local terms energy: -160.125276 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -576.365110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.365110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.611387 (E_RNA) where: Base-Base interactions energy: -423.831 where: short stacking energy: -163.150 Base-Backbone interact. energy: -0.002 local terms energy: -152.778138 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -48.208 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: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -572.801003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.801003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.080062 (E_RNA) where: Base-Base interactions energy: -432.872 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.001 local terms energy: -140.577843 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -509.123656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.123656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.845364 (E_RNA) where: Base-Base interactions energy: -394.782 where: short stacking energy: -150.967 Base-Backbone interact. energy: 0.507 local terms energy: -116.570440 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -42.185 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -506.148170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.148170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.824692 (E_RNA) where: Base-Base interactions energy: -389.294 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.071 local terms energy: -118.459151 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -508.888217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.888217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.774780 (E_RNA) where: Base-Base interactions energy: -381.299 where: short stacking energy: -141.479 Base-Backbone interact. energy: 0.291 local terms energy: -128.766963 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -35.166 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: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -490.441116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.441116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.363825 (E_RNA) where: Base-Base interactions energy: -357.520 where: short stacking energy: -129.353 Base-Backbone interact. energy: -1.380 local terms energy: -132.463980 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.923 (S_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: 102 Temperature: 0.900000 Total energy: -614.929944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.929944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.261356 (E_RNA) where: Base-Base interactions energy: -446.876 where: short stacking energy: -173.287 Base-Backbone interact. energy: -0.070 local terms energy: -168.314962 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -52.240 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: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -608.723301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.723301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.098774 (E_RNA) where: Base-Base interactions energy: -442.127 where: short stacking energy: -172.160 Base-Backbone interact. energy: -0.001 local terms energy: -166.970301 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -49.897 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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -602.274393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.274393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.502619 (E_RNA) where: Base-Base interactions energy: -448.403 where: short stacking energy: -174.634 Base-Backbone interact. energy: -0.003 local terms energy: -154.096435 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -47.638 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -596.884640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.884640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.951925 (E_RNA) where: Base-Base interactions energy: -443.564 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.075 local terms energy: -153.471930 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -579.095972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.095972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.561211 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.321 local terms energy: -153.634650 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -49.562 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: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -573.591490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.591490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.891822 (E_RNA) where: Base-Base interactions energy: -418.131 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.018 local terms energy: -155.742893 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.668 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: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -508.602116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.602116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.841094 (E_RNA) where: Base-Base interactions energy: -386.881 where: short stacking energy: -148.979 Base-Backbone interact. energy: -0.041 local terms energy: -124.918835 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -37.986 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: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -520.804628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.804628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.925627 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -146.200 Base-Backbone interact. energy: -0.314 local terms energy: -144.564970 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -34.123 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -43.870 Dist. restrs. and SS energy: 4.121 (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: 7 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -502.383753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.383753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.276588 (E_RNA) where: Base-Base interactions energy: -381.214 where: short stacking energy: -137.678 Base-Backbone interact. energy: -0.609 local terms energy: -122.223962 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -479.610397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.610397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.039554 (E_RNA) where: Base-Base interactions energy: -355.117 where: short stacking energy: -134.164 Base-Backbone interact. energy: -0.471 local terms energy: -126.452186 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 2.429 (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: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -612.476278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.476278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.630793 (E_RNA) where: Base-Base interactions energy: -451.698 where: short stacking energy: -174.055 Base-Backbone interact. energy: -0.002 local terms energy: -161.321560 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -612.270872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.270872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.599440 (E_RNA) where: Base-Base interactions energy: -442.158 where: short stacking energy: -170.773 Base-Backbone interact. energy: -0.001 local terms energy: -170.441132 where: bonds (distance) C4'-P energy: -32.626 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.407 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: 103 Temperature: 1.000000 Total energy: -599.957043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.957043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.109336 (E_RNA) where: Base-Base interactions energy: -445.953 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.005 local terms energy: -154.151871 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -49.009 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -590.314244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.314244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.665053 (E_RNA) where: Base-Base interactions energy: -440.100 where: short stacking energy: -163.266 Base-Backbone interact. energy: -0.045 local terms energy: -150.907129 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -592.821021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.821021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.022934 (E_RNA) where: Base-Base interactions energy: -437.766 where: short stacking energy: -169.288 Base-Backbone interact. energy: -0.042 local terms energy: -155.214740 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -576.770216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.770216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.139569 (E_RNA) where: Base-Base interactions energy: -437.457 where: short stacking energy: -166.100 Base-Backbone interact. energy: -0.014 local terms energy: -139.668809 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -518.508242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.508242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.653189 (E_RNA) where: Base-Base interactions energy: -379.774 where: short stacking energy: -137.354 Base-Backbone interact. energy: 1.523 local terms energy: -140.402751 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -504.681739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.681739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.521481 (E_RNA) where: Base-Base interactions energy: -383.750 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.313 local terms energy: -122.483796 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -508.203023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.203023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.648443 (E_RNA) where: Base-Base interactions energy: -374.706 where: short stacking energy: -136.197 Base-Backbone interact. energy: -0.171 local terms energy: -134.771348 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -44.197 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -483.242336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.242336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.282823 (E_RNA) where: Base-Base interactions energy: -349.225 where: short stacking energy: -121.076 Base-Backbone interact. energy: 0.475 local terms energy: -135.532898 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -37.059 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -618.099096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.099096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.333005 (E_RNA) where: Base-Base interactions energy: -450.779 where: short stacking energy: -171.501 Base-Backbone interact. energy: -0.089 local terms energy: -167.464913 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -51.015 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: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -596.714181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.714181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.164156 (E_RNA) where: Base-Base interactions energy: -429.141 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.010 local terms energy: -168.013463 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -30.981 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.778 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: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -594.800811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.800811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107732 (E_RNA) where: Base-Base interactions energy: -437.041 where: short stacking energy: -165.543 Base-Backbone interact. energy: -0.003 local terms energy: -158.353574 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -591.201227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.201227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.796434 (E_RNA) where: Base-Base interactions energy: -447.006 where: short stacking energy: -172.749 Base-Backbone interact. energy: -0.628 local terms energy: -144.162469 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -46.992 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: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -594.821640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.821640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.062209 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.122 local terms energy: -156.004836 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -50.557 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -574.262649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.262649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.415681 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.003 local terms energy: -154.266200 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -50.951 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: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -514.369131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.369131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634579 (E_RNA) where: Base-Base interactions energy: -377.013 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.772 local terms energy: -140.749422 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -511.651697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.651697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.403304 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -139.787 Base-Backbone interact. energy: 2.346 local terms energy: -127.145278 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -36.946 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: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -504.468562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.468562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.417721 (E_RNA) where: Base-Base interactions energy: -389.682 where: short stacking energy: -141.332 Base-Backbone interact. energy: -0.461 local terms energy: -118.274839 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -38.031 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: 10, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -511.212030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.212030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.598649 (E_RNA) where: Base-Base interactions energy: -376.813 where: short stacking energy: -134.471 Base-Backbone interact. energy: -0.740 local terms energy: -136.046122 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -616.543894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.543894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.631069 (E_RNA) where: Base-Base interactions energy: -456.623 where: short stacking energy: -174.000 Base-Backbone interact. energy: -0.004 local terms energy: -160.004170 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -614.247465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.247465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.652899 (E_RNA) where: Base-Base interactions energy: -446.252 where: short stacking energy: -169.676 Base-Backbone interact. energy: -0.000 local terms energy: -168.985013 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -604.840160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.840160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.057563 (E_RNA) where: Base-Base interactions energy: -455.555 where: short stacking energy: -176.931 Base-Backbone interact. energy: 0.538 local terms energy: -151.001568 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -600.521570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.521570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.849447 (E_RNA) where: Base-Base interactions energy: -441.129 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.008 local terms energy: -159.712952 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -51.308 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: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -588.576670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.576670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.946811 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.001 local terms energy: -155.732663 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -576.673170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.673170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.824817 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.002 local terms energy: -141.499273 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -511.259818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.259818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.051830 (E_RNA) where: Base-Base interactions energy: -377.246 where: short stacking energy: -134.241 Base-Backbone interact. energy: -0.115 local terms energy: -137.272093 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -37.306 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -505.379918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.379918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.891250 (E_RNA) where: Base-Base interactions energy: -387.081 where: short stacking energy: -145.153 Base-Backbone interact. energy: 1.336 local terms energy: -121.146075 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -37.150 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: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -493.167331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.167331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.829555 (E_RNA) where: Base-Base interactions energy: -381.073 where: short stacking energy: -144.525 Base-Backbone interact. energy: -0.269 local terms energy: -113.487603 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -36.307 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: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -501.667865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.667865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.207835 (E_RNA) where: Base-Base interactions energy: -367.843 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.134 local terms energy: -137.230712 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 3.540 (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: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -611.680486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.680486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.880315 (E_RNA) where: Base-Base interactions energy: -442.457 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.001 local terms energy: -169.422466 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -50.353 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: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -611.430914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.430914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.500788 (E_RNA) where: Base-Base interactions energy: -453.711 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.125 local terms energy: -157.664854 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.684 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: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -604.773200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.773200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.999138 (E_RNA) where: Base-Base interactions energy: -437.276 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.000 local terms energy: -167.722921 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -588.597390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.597390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.936098 (E_RNA) where: Base-Base interactions energy: -437.539 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.011 local terms energy: -151.386479 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -49.633 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: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -579.731062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.731062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.913699 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -164.695 Base-Backbone interact. energy: -0.003 local terms energy: -147.907478 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -573.494062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.618070 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -166.240 Base-Backbone interact. energy: -0.016 local terms energy: -142.901198 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -515.588409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.588409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.961719 (E_RNA) where: Base-Base interactions energy: -388.646 where: short stacking energy: -145.031 Base-Backbone interact. energy: -0.277 local terms energy: -130.039283 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -37.491 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: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -521.494716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.494716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.227664 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -145.981 Base-Backbone interact. energy: 1.630 local terms energy: -133.001005 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -504.842176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.842176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.818351 (E_RNA) where: Base-Base interactions energy: -368.346 where: short stacking energy: -145.262 Base-Backbone interact. energy: -1.132 local terms energy: -138.340248 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -41.405 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: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -466.054425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.054425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.325653 (E_RNA) where: Base-Base interactions energy: -342.004 where: short stacking energy: -120.599 Base-Backbone interact. energy: -1.452 local terms energy: -126.869757 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -37.560 Dist. restrs. and SS energy: 4.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -610.557213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.557213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.728848 (E_RNA) where: Base-Base interactions energy: -455.394 where: short stacking energy: -174.952 Base-Backbone interact. energy: -0.001 local terms energy: -155.333673 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -48.113 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: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -614.366412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.366412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.541787 (E_RNA) where: Base-Base interactions energy: -446.593 where: short stacking energy: -171.543 Base-Backbone interact. energy: -0.000 local terms energy: -167.948249 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.793 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: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -602.707420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.707420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961326 (E_RNA) where: Base-Base interactions energy: -445.741 where: short stacking energy: -170.834 Base-Backbone interact. energy: -0.005 local terms energy: -157.216109 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -50.663 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: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -597.166729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.166729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.527681 (E_RNA) where: Base-Base interactions energy: -450.685 where: short stacking energy: -175.294 Base-Backbone interact. energy: -0.124 local terms energy: -146.855554 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -581.819688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.819688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.121012 (E_RNA) where: Base-Base interactions energy: -432.603 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.000 local terms energy: -149.517477 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -47.485 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: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -568.511051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.511051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678471 (E_RNA) where: Base-Base interactions energy: -424.124 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.266 local terms energy: -144.288286 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -47.669 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: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -522.917898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.917898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.967342 (E_RNA) where: Base-Base interactions energy: -395.332 where: short stacking energy: -144.984 Base-Backbone interact. energy: 0.389 local terms energy: -132.024750 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -498.524330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.524330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.817336 (E_RNA) where: Base-Base interactions energy: -370.249 where: short stacking energy: -138.083 Base-Backbone interact. energy: 2.339 local terms energy: -133.907171 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -520.419772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.419772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.510916 (E_RNA) where: Base-Base interactions energy: -394.288 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.060 local terms energy: -127.950874 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -467.565892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.565892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.498626 (E_RNA) where: Base-Base interactions energy: -352.775 where: short stacking energy: -137.457 Base-Backbone interact. energy: 2.787 local terms energy: -121.511045 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -611.307169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.307169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.405645 (E_RNA) where: Base-Base interactions energy: -447.849 where: short stacking energy: -170.157 Base-Backbone interact. energy: -0.001 local terms energy: -163.554895 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.230 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: 1 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -610.639972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.639972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.875077 (E_RNA) where: Base-Base interactions energy: -445.535 where: short stacking energy: -171.156 Base-Backbone interact. energy: 0.811 local terms energy: -166.150590 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -49.065 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: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -599.088794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.088794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.437019 (E_RNA) where: Base-Base interactions energy: -440.119 where: short stacking energy: -166.572 Base-Backbone interact. energy: -0.002 local terms energy: -159.806263 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -49.343 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -598.327836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.327836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.482951 (E_RNA) where: Base-Base interactions energy: -438.219 where: short stacking energy: -167.702 Base-Backbone interact. energy: -0.001 local terms energy: -160.263895 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -585.826726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.826726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.042539 (E_RNA) where: Base-Base interactions energy: -430.805 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.001 local terms energy: -155.236095 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -571.428267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.428267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.786585 (E_RNA) where: Base-Base interactions energy: -425.440 where: short stacking energy: -160.886 Base-Backbone interact. energy: 1.101 local terms energy: -147.447640 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -526.492176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.492176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.506576 (E_RNA) where: Base-Base interactions energy: -384.650 where: short stacking energy: -146.336 Base-Backbone interact. energy: 0.911 local terms energy: -143.766680 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -515.796151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.796151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.676485 (E_RNA) where: Base-Base interactions energy: -384.236 where: short stacking energy: -143.108 Base-Backbone interact. energy: 4.717 local terms energy: -137.157862 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -484.120307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.120307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.239207 (E_RNA) where: Base-Base interactions energy: -369.840 where: short stacking energy: -137.611 Base-Backbone interact. energy: -0.878 local terms energy: -119.521311 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -510.178181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.178181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.588460 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -139.732 Base-Backbone interact. energy: 2.388 local terms energy: -131.661620 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -610.715134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.715134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.808346 (E_RNA) where: Base-Base interactions energy: -451.300 where: short stacking energy: -172.775 Base-Backbone interact. energy: -0.001 local terms energy: -159.507931 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -48.846 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: 1 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -616.013069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.013069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.476985 (E_RNA) where: Base-Base interactions energy: -453.402 where: short stacking energy: -174.635 Base-Backbone interact. energy: -0.001 local terms energy: -163.074134 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -51.357 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: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -600.957811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.957811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.390313 (E_RNA) where: Base-Base interactions energy: -440.447 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.076 local terms energy: -161.174913 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -588.944111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.944111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.059769 (E_RNA) where: Base-Base interactions energy: -433.044 where: short stacking energy: -164.981 Base-Backbone interact. energy: -0.042 local terms energy: -155.974014 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -49.874 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: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -583.535024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.535024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.684642 (E_RNA) where: Base-Base interactions energy: -424.813 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.000 local terms energy: -158.871421 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -540.746031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.746031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.400587 (E_RNA) where: Base-Base interactions energy: -400.588 where: short stacking energy: -153.394 Base-Backbone interact. energy: 1.598 local terms energy: -142.411367 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -39.366 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: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -572.130688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.130688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.589104 (E_RNA) where: Base-Base interactions energy: -431.031 where: short stacking energy: -163.802 Base-Backbone interact. energy: 0.339 local terms energy: -141.896780 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -504.174682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.174682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.232451 (E_RNA) where: Base-Base interactions energy: -379.042 where: short stacking energy: -140.831 Base-Backbone interact. energy: 1.129 local terms energy: -130.319400 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -39.972 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -497.469421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.469421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.628941 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -137.360 Base-Backbone interact. energy: 0.130 local terms energy: -123.181280 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -519.095145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.095145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.941777 (E_RNA) where: Base-Base interactions energy: -388.717 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.100 local terms energy: -131.908971 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.847 (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: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -612.571328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.571328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.825552 (E_RNA) where: Base-Base interactions energy: -450.451 where: short stacking energy: -170.608 Base-Backbone interact. energy: -0.083 local terms energy: -162.291442 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -50.806 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: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -601.941029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.941029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.108967 (E_RNA) where: Base-Base interactions energy: -444.204 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.003 local terms energy: -158.144528 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -603.375437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.855277 (E_RNA) where: Base-Base interactions energy: -442.118 where: short stacking energy: -166.838 Base-Backbone interact. energy: 0.041 local terms energy: -161.778404 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -33.564 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -49.722 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: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -595.714521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.714521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.445357 (E_RNA) where: Base-Base interactions energy: -435.410 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.001 local terms energy: -161.246181 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -602.109856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.109856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.200934 (E_RNA) where: Base-Base interactions energy: -449.727 where: short stacking energy: -173.362 Base-Backbone interact. energy: -0.291 local terms energy: -152.183231 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.858 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: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -513.248596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.248596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.644015 (E_RNA) where: Base-Base interactions energy: -397.079 where: short stacking energy: -140.476 Base-Backbone interact. energy: 0.334 local terms energy: -116.899259 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -38.653 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: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -576.452978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.452978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.266729 (E_RNA) where: Base-Base interactions energy: -420.881 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.006 local terms energy: -156.379601 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.372 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: 8, replica: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -496.862384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.862384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.500101 (E_RNA) where: Base-Base interactions energy: -371.907 where: short stacking energy: -140.649 Base-Backbone interact. energy: -0.206 local terms energy: -126.387344 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -523.251786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.251786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.851142 (E_RNA) where: Base-Base interactions energy: -385.702 where: short stacking energy: -137.712 Base-Backbone interact. energy: 0.870 local terms energy: -139.018488 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -496.537765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.537765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.423785 (E_RNA) where: Base-Base interactions energy: -373.872 where: short stacking energy: -133.444 Base-Backbone interact. energy: -0.056 local terms energy: -127.495531 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -35.689 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: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -619.792178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.792178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.248739 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -179.960 Base-Backbone interact. energy: -0.239 local terms energy: -170.908910 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -51.816 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: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -598.036841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.036841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.446225 (E_RNA) where: Base-Base interactions energy: -444.482 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.006 local terms energy: -153.958625 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -593.380714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.380714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.744632 (E_RNA) where: Base-Base interactions energy: -444.801 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.006 local terms energy: -150.451996 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -594.547552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.547552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.595911 (E_RNA) where: Base-Base interactions energy: -442.018 where: short stacking energy: -167.041 Base-Backbone interact. energy: -0.003 local terms energy: -152.575688 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -591.819201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.819201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.176986 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.001 local terms energy: -159.183015 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -34.378 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -579.875091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.875091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.207128 (E_RNA) where: Base-Base interactions energy: -428.964 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.043 local terms energy: -151.200399 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.821 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: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -536.719387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.719387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.489757 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -151.310 Base-Backbone interact. energy: 2.015 local terms energy: -135.460177 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -530.469255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.469255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.875018 (E_RNA) where: Base-Base interactions energy: -391.380 where: short stacking energy: -133.105 Base-Backbone interact. energy: 0.070 local terms energy: -139.564564 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -42.917 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: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -491.525090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.525090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.308113 (E_RNA) where: Base-Base interactions energy: -387.689 where: short stacking energy: -140.841 Base-Backbone interact. energy: 2.018 local terms energy: -106.637835 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -500.925283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.925283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.884327 (E_RNA) where: Base-Base interactions energy: -378.701 where: short stacking energy: -139.402 Base-Backbone interact. energy: 2.111 local terms energy: -125.293560 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -38.085 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: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -609.103725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.103725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226027 (E_RNA) where: Base-Base interactions energy: -449.448 where: short stacking energy: -169.055 Base-Backbone interact. energy: -0.013 local terms energy: -159.765542 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -609.186662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.186662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.466277 (E_RNA) where: Base-Base interactions energy: -445.846 where: short stacking energy: -170.860 Base-Backbone interact. energy: -0.006 local terms energy: -163.615004 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -51.043 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: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -606.125282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.125282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.668276 (E_RNA) where: Base-Base interactions energy: -440.327 where: short stacking energy: -172.851 Base-Backbone interact. energy: -0.000 local terms energy: -166.341101 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -48.111 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: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -587.488338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.488338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764940 (E_RNA) where: Base-Base interactions energy: -437.830 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.006 local terms energy: -149.928752 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.494 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: 10 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -588.244340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.244340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.279424 (E_RNA) where: Base-Base interactions energy: -441.213 where: short stacking energy: -168.679 Base-Backbone interact. energy: -0.008 local terms energy: -147.057844 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -592.905204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.905204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.111309 (E_RNA) where: Base-Base interactions energy: -436.616 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.364 local terms energy: -156.131496 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -528.597343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.597343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.033557 (E_RNA) where: Base-Base interactions energy: -383.091 where: short stacking energy: -140.430 Base-Backbone interact. energy: 0.941 local terms energy: -147.884267 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -41.957 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: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -509.097288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.097288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.012089 (E_RNA) where: Base-Base interactions energy: -381.879 where: short stacking energy: -141.643 Base-Backbone interact. energy: 0.197 local terms energy: -130.330083 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -494.897745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.897745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.932100 (E_RNA) where: Base-Base interactions energy: -375.046 where: short stacking energy: -141.810 Base-Backbone interact. energy: -1.148 local terms energy: -119.738947 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 1.034 (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: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -490.995737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.995737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.788209 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -147.093 Base-Backbone interact. energy: -0.222 local terms energy: -109.183845 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -608.489336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.489336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.507236 (E_RNA) where: Base-Base interactions energy: -447.446 where: short stacking energy: -166.379 Base-Backbone interact. energy: -0.003 local terms energy: -161.058578 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -600.898313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.898313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.007451 (E_RNA) where: Base-Base interactions energy: -442.707 where: short stacking energy: -170.197 Base-Backbone interact. energy: -0.045 local terms energy: -158.255814 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -49.070 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -604.705051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.705051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.013972 (E_RNA) where: Base-Base interactions energy: -448.625 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.003 local terms energy: -156.386246 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -50.488 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: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -592.990505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.990505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.335718 (E_RNA) where: Base-Base interactions energy: -439.122 where: short stacking energy: -166.543 Base-Backbone interact. energy: -0.045 local terms energy: -154.662724 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -587.988182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.988182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.516423 (E_RNA) where: Base-Base interactions energy: -433.718 where: short stacking energy: -161.401 Base-Backbone interact. energy: -0.010 local terms energy: -154.788456 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -50.261 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -540.837878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.837878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.462142 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -148.634 Base-Backbone interact. energy: 0.658 local terms energy: -134.165866 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -40.671 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: 7, replica: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -572.109750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.109750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.517159 (E_RNA) where: Base-Base interactions energy: -414.693 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.001 local terms energy: -157.822739 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -50.587 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -524.395001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.395001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.035831 (E_RNA) where: Base-Base interactions energy: -390.382 where: short stacking energy: -143.398 Base-Backbone interact. energy: 0.282 local terms energy: -134.935290 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -36.439 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: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -511.321264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.321264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.094642 (E_RNA) where: Base-Base interactions energy: -382.892 where: short stacking energy: -143.843 Base-Backbone interact. energy: 0.412 local terms energy: -129.614667 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.773 (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: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -484.456996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.456996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.297741 (E_RNA) where: Base-Base interactions energy: -352.670 where: short stacking energy: -130.551 Base-Backbone interact. energy: -0.081 local terms energy: -134.546501 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -607.709133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.709133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.042336 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -170.658 Base-Backbone interact. energy: 0.411 local terms energy: -164.239398 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -50.000 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: 114 Temperature: 0.950000 Total energy: -600.541388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.541388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.668697 (E_RNA) where: Base-Base interactions energy: -444.979 where: short stacking energy: -172.418 Base-Backbone interact. energy: -0.006 local terms energy: -155.683751 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -48.649 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: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -604.367282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.367282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.535760 (E_RNA) where: Base-Base interactions energy: -446.998 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.001 local terms energy: -157.536790 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -583.237620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.237620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.824250 (E_RNA) where: Base-Base interactions energy: -440.163 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.043 local terms energy: -143.618036 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -46.908 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: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -587.028722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.028722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.460193 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.059 local terms energy: -159.827849 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -532.570883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.570883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.074624 (E_RNA) where: Base-Base interactions energy: -396.719 where: short stacking energy: -146.623 Base-Backbone interact. energy: -0.186 local terms energy: -136.169339 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -42.628 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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -563.273784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.273784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381211 (E_RNA) where: Base-Base interactions energy: -422.335 where: short stacking energy: -157.992 Base-Backbone interact. energy: -0.022 local terms energy: -141.024454 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -520.366918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.366918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.740226 (E_RNA) where: Base-Base interactions energy: -383.620 where: short stacking energy: -141.071 Base-Backbone interact. energy: 4.935 local terms energy: -142.055308 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -24.336 tors. eta vs tors. theta energy: -40.296 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: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -509.786395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.786395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.051644 (E_RNA) where: Base-Base interactions energy: -393.946 where: short stacking energy: -150.696 Base-Backbone interact. energy: -0.285 local terms energy: -116.820685 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -17.651 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -35.865 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: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -476.453027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.453027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.708261 (E_RNA) where: Base-Base interactions energy: -356.400 where: short stacking energy: -123.433 Base-Backbone interact. energy: 1.202 local terms energy: -122.509707 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 1.255 (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: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -603.030502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.030502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.502997 (E_RNA) where: Base-Base interactions energy: -445.429 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.857 local terms energy: -157.216265 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -48.941 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: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -611.836481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.836481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.003118 (E_RNA) where: Base-Base interactions energy: -449.333 where: short stacking energy: -170.814 Base-Backbone interact. energy: -0.281 local terms energy: -162.388822 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -50.465 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: 115 Temperature: 1.000000 Total energy: -601.581134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.581134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.855834 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.003 local terms energy: -159.672975 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.396 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: 10 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -590.938133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.938133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.183416 (E_RNA) where: Base-Base interactions energy: -436.558 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.004 local terms energy: -154.620926 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -591.341231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.341231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.972832 (E_RNA) where: Base-Base interactions energy: -432.946 where: short stacking energy: -167.103 Base-Backbone interact. energy: -0.009 local terms energy: -159.018017 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.065 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: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -584.695654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.695654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783498 (E_RNA) where: Base-Base interactions energy: -436.835 where: short stacking energy: -166.556 Base-Backbone interact. energy: -0.166 local terms energy: -147.782417 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -530.309924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.309924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.307611 (E_RNA) where: Base-Base interactions energy: -390.319 where: short stacking energy: -145.876 Base-Backbone interact. energy: -0.177 local terms energy: -140.812517 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.998 (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: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -515.756080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.756080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.278737 (E_RNA) where: Base-Base interactions energy: -381.832 where: short stacking energy: -137.724 Base-Backbone interact. energy: -0.259 local terms energy: -135.188640 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -504.311887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.311887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.425214 (E_RNA) where: Base-Base interactions energy: -374.542 where: short stacking energy: -135.770 Base-Backbone interact. energy: -0.054 local terms energy: -132.829709 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 3.113 (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: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -474.241823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.241823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.741478 (E_RNA) where: Base-Base interactions energy: -346.181 where: short stacking energy: -121.615 Base-Backbone interact. energy: -0.059 local terms energy: -128.502034 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -39.237 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: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -613.574396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.574396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.706744 (E_RNA) where: Base-Base interactions energy: -453.409 where: short stacking energy: -170.486 Base-Backbone interact. energy: -0.002 local terms energy: -160.295373 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -599.177990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.177990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.259125 (E_RNA) where: Base-Base interactions energy: -442.305 where: short stacking energy: -169.448 Base-Backbone interact. energy: -0.173 local terms energy: -156.781898 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -598.623144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.623144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.916691 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -167.126 Base-Backbone interact. energy: -0.122 local terms energy: -165.820751 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -49.507 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: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -589.599630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.599630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.775140 (E_RNA) where: Base-Base interactions energy: -441.464 where: short stacking energy: -170.664 Base-Backbone interact. energy: -0.020 local terms energy: -148.291518 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -582.831856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.831856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.562680 (E_RNA) where: Base-Base interactions energy: -423.454 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.002 local terms energy: -161.533687 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -34.777 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -583.996102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.996102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.324652 (E_RNA) where: Base-Base interactions energy: -436.384 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.001 local terms energy: -147.939921 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -48.191 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: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -531.289500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.289500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.765363 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -150.702 Base-Backbone interact. energy: -0.013 local terms energy: -129.928216 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -523.084354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.084354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.719547 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.495 local terms energy: -121.743737 where: bonds (distance) C4'-P energy: -11.426 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -40.691 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: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -490.431299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.431299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.593392 (E_RNA) where: Base-Base interactions energy: -365.119 where: short stacking energy: -129.594 Base-Backbone interact. energy: 0.292 local terms energy: -128.766444 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -39.216 Dist. restrs. and SS energy: 3.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -478.485103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.485103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.176789 (E_RNA) where: Base-Base interactions energy: -369.181 where: short stacking energy: -144.146 Base-Backbone interact. energy: -0.618 local terms energy: -111.378430 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 2.692 (S_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: 117 Temperature: 0.900000 Total energy: -614.961026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.961026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.352579 (E_RNA) where: Base-Base interactions energy: -446.196 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.124 local terms energy: -169.032211 where: bonds (distance) C4'-P energy: -32.502 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -50.003 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: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -609.163064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.163064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.325155 (E_RNA) where: Base-Base interactions energy: -448.710 where: short stacking energy: -166.441 Base-Backbone interact. energy: -0.001 local terms energy: -160.781971 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -32.590 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -602.187854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.187854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.501699 (E_RNA) where: Base-Base interactions energy: -450.268 where: short stacking energy: -176.023 Base-Backbone interact. energy: -0.002 local terms energy: -152.232078 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -48.629 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -597.597773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.597773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.972711 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -172.075 Base-Backbone interact. energy: -0.210 local terms energy: -161.219316 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -29.981 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.747 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -579.029052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.029052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.319689 (E_RNA) where: Base-Base interactions energy: -430.367 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.010 local terms energy: -148.942266 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -50.860 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: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -573.822985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.822985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.391195 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.001 local terms energy: -142.268942 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -46.539 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: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -539.425688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.425688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.311155 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -147.071 Base-Backbone interact. energy: 0.997 local terms energy: -150.052182 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -514.163123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.163123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.640117 (E_RNA) where: Base-Base interactions energy: -392.680 where: short stacking energy: -137.752 Base-Backbone interact. energy: 3.417 local terms energy: -125.376946 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -38.519 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -495.506873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.506873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.155589 (E_RNA) where: Base-Base interactions energy: -367.831 where: short stacking energy: -135.209 Base-Backbone interact. energy: 0.035 local terms energy: -128.359487 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -35.936 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: 10, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -454.788392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.788392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.104399 (E_RNA) where: Base-Base interactions energy: -336.581 where: short stacking energy: -121.552 Base-Backbone interact. energy: -1.013 local terms energy: -119.509527 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 2.316 (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: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -620.071247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.071247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.304634 (E_RNA) where: Base-Base interactions energy: -450.040 where: short stacking energy: -173.787 Base-Backbone interact. energy: -0.002 local terms energy: -170.263393 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -51.634 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -606.502247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.502247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.623162 (E_RNA) where: Base-Base interactions energy: -447.900 where: short stacking energy: -170.267 Base-Backbone interact. energy: -0.015 local terms energy: -158.707889 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -599.143052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.143052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.380779 (E_RNA) where: Base-Base interactions energy: -446.793 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.012 local terms energy: -152.575764 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -51.045 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: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -592.808869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.808869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.057045 (E_RNA) where: Base-Base interactions energy: -439.406 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.001 local terms energy: -153.650468 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -592.681875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.681875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.115206 (E_RNA) where: Base-Base interactions energy: -438.603 where: short stacking energy: -165.684 Base-Backbone interact. energy: -0.280 local terms energy: -154.232619 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -49.983 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: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -585.102859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.102859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.568923 (E_RNA) where: Base-Base interactions energy: -427.876 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.002 local terms energy: -157.691372 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -47.763 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: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -534.434343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.434343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.840852 (E_RNA) where: Base-Base interactions energy: -398.073 where: short stacking energy: -149.014 Base-Backbone interact. energy: -0.065 local terms energy: -136.703043 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -524.121759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.121759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.720408 (E_RNA) where: Base-Base interactions energy: -392.663 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.732 local terms energy: -132.944015 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -498.715391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.715391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.113591 (E_RNA) where: Base-Base interactions energy: -386.905 where: short stacking energy: -144.639 Base-Backbone interact. energy: -0.528 local terms energy: -112.680568 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -36.774 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: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -474.675622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.675622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.294495 (E_RNA) where: Base-Base interactions energy: -362.101 where: short stacking energy: -140.426 Base-Backbone interact. energy: -0.014 local terms energy: -120.179237 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 7.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -610.952342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.952342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.993642 (E_RNA) where: Base-Base interactions energy: -449.671 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.003 local terms energy: -161.320200 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -608.059341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.059341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.376882 (E_RNA) where: Base-Base interactions energy: -436.086 where: short stacking energy: -167.745 Base-Backbone interact. energy: -0.001 local terms energy: -172.290045 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -51.900 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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -599.419069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.419069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.034791 (E_RNA) where: Base-Base interactions energy: -440.996 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.292 local terms energy: -158.747000 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -48.900 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: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -593.121861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.121861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.267556 (E_RNA) where: Base-Base interactions energy: -435.493 where: short stacking energy: -165.168 Base-Backbone interact. energy: -0.211 local terms energy: -157.563618 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -49.961 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: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -584.637899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.098044 (E_RNA) where: Base-Base interactions energy: -441.501 where: short stacking energy: -175.622 Base-Backbone interact. energy: -0.005 local terms energy: -143.592794 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -48.273 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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -572.169834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.169834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.309846 (E_RNA) where: Base-Base interactions energy: -426.899 where: short stacking energy: -163.528 Base-Backbone interact. energy: 1.190 local terms energy: -146.601025 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -543.924670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.924670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.515220 (E_RNA) where: Base-Base interactions energy: -399.217 where: short stacking energy: -149.199 Base-Backbone interact. energy: -0.188 local terms energy: -145.110009 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -41.204 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: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -536.990411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.990411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.259836 (E_RNA) where: Base-Base interactions energy: -398.334 where: short stacking energy: -147.299 Base-Backbone interact. energy: -0.404 local terms energy: -138.522646 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -39.956 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: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -531.693666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.693666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618765 (E_RNA) where: Base-Base interactions energy: -394.067 where: short stacking energy: -143.695 Base-Backbone interact. energy: 1.038 local terms energy: -139.590615 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -482.006078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.006078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.283726 (E_RNA) where: Base-Base interactions energy: -357.348 where: short stacking energy: -130.293 Base-Backbone interact. energy: 0.761 local terms energy: -128.696196 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -36.816 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -612.775519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.775519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.089763 (E_RNA) where: Base-Base interactions energy: -445.499 where: short stacking energy: -170.167 Base-Backbone interact. energy: -0.126 local terms energy: -167.465082 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.514 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -608.778234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.778234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.957059 (E_RNA) where: Base-Base interactions energy: -444.844 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.239 local terms energy: -163.874198 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -601.578948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.578948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.759804 (E_RNA) where: Base-Base interactions energy: -444.214 where: short stacking energy: -166.645 Base-Backbone interact. energy: -0.004 local terms energy: -157.541606 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -50.698 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: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -604.267418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.819112 (E_RNA) where: Base-Base interactions energy: -437.854 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.044 local terms energy: -166.921637 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.112 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: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -596.851547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.851547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.032632 (E_RNA) where: Base-Base interactions energy: -445.457 where: short stacking energy: -168.630 Base-Backbone interact. energy: -0.001 local terms energy: -151.574617 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.382 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: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -579.728777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.728777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.909301 (E_RNA) where: Base-Base interactions energy: -428.940 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.257 local terms energy: -150.712590 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -536.563879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.563879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.362417 (E_RNA) where: Base-Base interactions energy: -410.529 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.209 local terms energy: -129.330957 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.707 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -531.670647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.670647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.614041 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -144.132 Base-Backbone interact. energy: 2.363 local terms energy: -137.301323 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -39.828 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: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -483.793712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.793712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.677359 (E_RNA) where: Base-Base interactions energy: -365.806 where: short stacking energy: -129.046 Base-Backbone interact. energy: -0.010 local terms energy: -119.861233 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -33.268 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: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -502.415908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.415908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.813335 (E_RNA) where: Base-Base interactions energy: -376.045 where: short stacking energy: -135.016 Base-Backbone interact. energy: 0.235 local terms energy: -128.003736 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -35.966 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: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -612.358303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.358303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.526173 (E_RNA) where: Base-Base interactions energy: -450.084 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.005 local terms energy: -162.437070 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -52.285 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -610.944796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.944796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.533068 (E_RNA) where: Base-Base interactions energy: -453.016 where: short stacking energy: -175.588 Base-Backbone interact. energy: -0.001 local terms energy: -158.998824 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -603.588626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.588626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.993042 (E_RNA) where: Base-Base interactions energy: -442.952 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.005 local terms energy: -161.036287 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -51.244 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -588.582613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.582613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.797315 (E_RNA) where: Base-Base interactions energy: -432.666 where: short stacking energy: -170.512 Base-Backbone interact. energy: -0.002 local terms energy: -156.129382 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -47.196 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -588.483312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.483312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.846961 (E_RNA) where: Base-Base interactions energy: -440.300 where: short stacking energy: -171.722 Base-Backbone interact. energy: -0.001 local terms energy: -148.546666 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -51.780 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: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -594.115779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.115779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.568573 (E_RNA) where: Base-Base interactions energy: -434.106 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.279 local terms energy: -160.183789 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -50.917 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: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -534.987907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.987907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.491890 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -154.280 Base-Backbone interact. energy: 0.505 local terms energy: -129.076395 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -529.607254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.607254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.737171 (E_RNA) where: Base-Base interactions energy: -407.138 where: short stacking energy: -145.173 Base-Backbone interact. energy: 1.179 local terms energy: -123.777866 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -475.598474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.598474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.349249 (E_RNA) where: Base-Base interactions energy: -360.951 where: short stacking energy: -132.590 Base-Backbone interact. energy: -0.621 local terms energy: -116.777179 where: bonds (distance) C4'-P energy: -8.747 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -36.984 Dist. restrs. and SS energy: 2.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -481.235505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.235505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.429505 (E_RNA) where: Base-Base interactions energy: -362.469 where: short stacking energy: -136.782 Base-Backbone interact. energy: -0.157 local terms energy: -120.803714 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 2.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -618.555194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.555194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.017951 (E_RNA) where: Base-Base interactions energy: -453.164 where: short stacking energy: -178.124 Base-Backbone interact. energy: -0.003 local terms energy: -165.851316 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -49.532 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: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -609.974376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.974376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.112319 (E_RNA) where: Base-Base interactions energy: -449.816 where: short stacking energy: -170.370 Base-Backbone interact. energy: -0.001 local terms energy: -160.294896 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.797 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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -595.525545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.525545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791628 (E_RNA) where: Base-Base interactions energy: -443.776 where: short stacking energy: -175.615 Base-Backbone interact. energy: -0.002 local terms energy: -152.013961 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -50.700 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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -597.052215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.052215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.328622 (E_RNA) where: Base-Base interactions energy: -440.530 where: short stacking energy: -167.813 Base-Backbone interact. energy: -0.180 local terms energy: -156.778437 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -589.802507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.802507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.224368 (E_RNA) where: Base-Base interactions energy: -437.430 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.001 local terms energy: -152.792733 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -49.221 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: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -567.490070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.490070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.885777 (E_RNA) where: Base-Base interactions energy: -426.365 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.002 local terms energy: -141.519130 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -531.834069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.834069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.333125 (E_RNA) where: Base-Base interactions energy: -399.551 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.429 local terms energy: -132.353125 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -38.230 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: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -526.846080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.846080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.955690 (E_RNA) where: Base-Base interactions energy: -397.831 where: short stacking energy: -140.139 Base-Backbone interact. energy: 8.305 local terms energy: -137.429444 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -39.727 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: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -495.293559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.293559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.187050 (E_RNA) where: Base-Base interactions energy: -373.732 where: short stacking energy: -135.459 Base-Backbone interact. energy: -0.177 local terms energy: -122.277807 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -36.593 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: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -467.764362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.764362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.731204 (E_RNA) where: Base-Base interactions energy: -359.508 where: short stacking energy: -124.816 Base-Backbone interact. energy: -0.005 local terms energy: -109.218355 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -35.836 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -623.980064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.980064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.087297 (E_RNA) where: Base-Base interactions energy: -454.405 where: short stacking energy: -176.545 Base-Backbone interact. energy: -0.869 local terms energy: -168.813187 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -51.525 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: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -614.916981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.916981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.096959 (E_RNA) where: Base-Base interactions energy: -443.139 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.002 local terms energy: -171.956282 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -50.719 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -612.712876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.712876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.026435 (E_RNA) where: Base-Base interactions energy: -447.692 where: short stacking energy: -171.143 Base-Backbone interact. energy: -0.001 local terms energy: -165.333575 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -51.032 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: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -596.071152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.071152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.282556 (E_RNA) where: Base-Base interactions energy: -432.053 where: short stacking energy: -163.985 Base-Backbone interact. energy: -0.580 local terms energy: -163.649228 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -50.049 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: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -589.974433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.974433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.573095 (E_RNA) where: Base-Base interactions energy: -433.098 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.633 local terms energy: -156.841852 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -570.286640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.907645 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.291 local terms energy: -143.340736 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -45.895 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: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -517.615099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.615099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.409212 (E_RNA) where: Base-Base interactions energy: -385.554 where: short stacking energy: -143.078 Base-Backbone interact. energy: -0.554 local terms energy: -134.300524 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 2.794 (S_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: 123 Temperature: 1.250000 Total energy: -514.313685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.313685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.967985 (E_RNA) where: Base-Base interactions energy: -376.457 where: short stacking energy: -143.341 Base-Backbone interact. energy: 2.863 local terms energy: -142.374190 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -36.372 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -499.374379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.374379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.278621 (E_RNA) where: Base-Base interactions energy: -378.942 where: short stacking energy: -137.599 Base-Backbone interact. energy: 1.629 local terms energy: -122.965175 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -37.684 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: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -458.707021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.707021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.217152 (E_RNA) where: Base-Base interactions energy: -338.218 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.018 local terms energy: -123.980872 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -616.968543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.968543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.039273 (E_RNA) where: Base-Base interactions energy: -451.892 where: short stacking energy: -170.937 Base-Backbone interact. energy: -0.003 local terms energy: -165.144236 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -51.944 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: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -621.209401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.209401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.654970 (E_RNA) where: Base-Base interactions energy: -452.258 where: short stacking energy: -176.775 Base-Backbone interact. energy: -0.321 local terms energy: -169.248830 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -611.662805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.662805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.801879 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.167 local terms energy: -169.102958 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -600.067322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.067322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.213627 (E_RNA) where: Base-Base interactions energy: -440.495 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.004 local terms energy: -159.714161 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -50.232 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: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -597.983806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.983806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.250034 (E_RNA) where: Base-Base interactions energy: -440.023 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.001 local terms energy: -158.466275 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -570.629370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.629370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.102277 (E_RNA) where: Base-Base interactions energy: -436.741 where: short stacking energy: -170.407 Base-Backbone interact. energy: -0.301 local terms energy: -134.059675 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -47.295 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: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -529.999058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.999058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.762228 (E_RNA) where: Base-Base interactions energy: -391.094 where: short stacking energy: -145.276 Base-Backbone interact. energy: 2.022 local terms energy: -141.689871 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -36.057 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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -501.401886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.401886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.900128 (E_RNA) where: Base-Base interactions energy: -370.582 where: short stacking energy: -129.571 Base-Backbone interact. energy: 1.062 local terms energy: -133.379923 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -484.076101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.076101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.558777 (E_RNA) where: Base-Base interactions energy: -359.051 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.179 local terms energy: -130.329058 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -509.314393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.314393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.747857 (E_RNA) where: Base-Base interactions energy: -398.359 where: short stacking energy: -147.871 Base-Backbone interact. energy: -0.224 local terms energy: -113.062023 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -618.410136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.410136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.592619 (E_RNA) where: Base-Base interactions energy: -456.805 where: short stacking energy: -177.890 Base-Backbone interact. energy: -0.001 local terms energy: -161.786807 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -50.610 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -605.352849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.352849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.423809 (E_RNA) where: Base-Base interactions energy: -441.493 where: short stacking energy: -170.688 Base-Backbone interact. energy: -0.002 local terms energy: -163.928961 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -611.044341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.044341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.181064 (E_RNA) where: Base-Base interactions energy: -444.239 where: short stacking energy: -173.672 Base-Backbone interact. energy: -0.213 local terms energy: -166.729232 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -49.934 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -602.711856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.711856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.994987 (E_RNA) where: Base-Base interactions energy: -445.206 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.166 local terms energy: -157.622813 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -50.555 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: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -590.753799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.753799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.919176 (E_RNA) where: Base-Base interactions energy: -433.711 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.217 local terms energy: -156.991435 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.899 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -575.917988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.917988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.153535 (E_RNA) where: Base-Base interactions energy: -434.760 where: short stacking energy: -166.539 Base-Backbone interact. energy: -0.156 local terms energy: -141.236933 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -48.290 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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -536.231355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.231355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.489684 (E_RNA) where: Base-Base interactions energy: -401.766 where: short stacking energy: -146.501 Base-Backbone interact. energy: 1.533 local terms energy: -136.257065 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -42.910 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: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -505.189373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.189373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.676205 (E_RNA) where: Base-Base interactions energy: -387.788 where: short stacking energy: -145.720 Base-Backbone interact. energy: 1.776 local terms energy: -122.664246 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 3.487 (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: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -494.705298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.705298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.591804 (E_RNA) where: Base-Base interactions energy: -360.032 where: short stacking energy: -134.029 Base-Backbone interact. energy: -0.141 local terms energy: -135.418536 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -37.970 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: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -541.975949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.975949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.821996 (E_RNA) where: Base-Base interactions energy: -410.947 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.160 local terms energy: -131.714512 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -45.586 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: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -619.498854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.498854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.658507 (E_RNA) where: Base-Base interactions energy: -455.822 where: short stacking energy: -178.356 Base-Backbone interact. energy: -0.000 local terms energy: -163.836370 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -52.238 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -614.417838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.417838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.494578 (E_RNA) where: Base-Base interactions energy: -448.025 where: short stacking energy: -168.839 Base-Backbone interact. energy: -0.238 local terms energy: -166.231354 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -51.974 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -596.791672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.791672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.168643 (E_RNA) where: Base-Base interactions energy: -437.907 where: short stacking energy: -163.513 Base-Backbone interact. energy: -0.003 local terms energy: -159.391288 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -598.469182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.469182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.823253 (E_RNA) where: Base-Base interactions energy: -444.027 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.003 local terms energy: -154.793065 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -51.913 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: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -585.760989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.760989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.999200 (E_RNA) where: Base-Base interactions energy: -427.971 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.018 local terms energy: -158.010659 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -50.215 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: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -584.903783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.903783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.057420 (E_RNA) where: Base-Base interactions energy: -431.406 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.003 local terms energy: -153.647907 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -503.860566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.860566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.324349 (E_RNA) where: Base-Base interactions energy: -375.818 where: short stacking energy: -137.539 Base-Backbone interact. energy: 1.054 local terms energy: -133.559811 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 4.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -531.529777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.529777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.004132 (E_RNA) where: Base-Base interactions energy: -402.029 where: short stacking energy: -151.166 Base-Backbone interact. energy: -0.519 local terms energy: -129.456166 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -40.867 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: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -539.893872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.893872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.270932 (E_RNA) where: Base-Base interactions energy: -413.602 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.004 local terms energy: -126.664821 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -47.306 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -500.991850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.991850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.383667 (E_RNA) where: Base-Base interactions energy: -370.694 where: short stacking energy: -136.362 Base-Backbone interact. energy: 0.070 local terms energy: -132.759690 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -35.267 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -615.597185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.597185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.902187 (E_RNA) where: Base-Base interactions energy: -452.918 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.002 local terms energy: -162.982531 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -50.875 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: 2, replica: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -613.742083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.742083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.352396 (E_RNA) where: Base-Base interactions energy: -446.683 where: short stacking energy: -169.295 Base-Backbone interact. energy: -0.000 local terms energy: -167.669163 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -48.772 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -601.423328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.423328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.630204 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.001 local terms energy: -155.316504 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -599.981029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.981029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.260387 (E_RNA) where: Base-Base interactions energy: -444.230 where: short stacking energy: -170.873 Base-Backbone interact. energy: -0.019 local terms energy: -156.012035 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -47.884 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -592.561785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.561785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.798370 (E_RNA) where: Base-Base interactions energy: -437.256 where: short stacking energy: -165.303 Base-Backbone interact. energy: -0.008 local terms energy: -155.534176 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -48.266 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -570.430949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.430949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.902873 (E_RNA) where: Base-Base interactions energy: -425.352 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.014 local terms energy: -145.536676 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -48.991 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: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -505.476934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.476934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.012608 (E_RNA) where: Base-Base interactions energy: -367.342 where: short stacking energy: -137.470 Base-Backbone interact. energy: -0.259 local terms energy: -140.411072 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 2.536 (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: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -566.896752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.896752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809322 (E_RNA) where: Base-Base interactions energy: -422.786 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.248 local terms energy: -144.774392 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -47.854 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: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -527.739356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.739356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.351981 (E_RNA) where: Base-Base interactions energy: -393.002 where: short stacking energy: -149.049 Base-Backbone interact. energy: 2.786 local terms energy: -139.135198 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -39.710 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: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -477.865931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.865931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.760535 (E_RNA) where: Base-Base interactions energy: -366.247 where: short stacking energy: -130.051 Base-Backbone interact. energy: -0.829 local terms energy: -111.683963 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -617.267935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.267935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.590706 (E_RNA) where: Base-Base interactions energy: -450.705 where: short stacking energy: -175.901 Base-Backbone interact. energy: 0.133 local terms energy: -167.018588 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.727 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: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -606.696884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.696884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.831812 (E_RNA) where: Base-Base interactions energy: -454.490 where: short stacking energy: -175.421 Base-Backbone interact. energy: -0.122 local terms energy: -152.219421 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -603.565685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.565685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.751265 (E_RNA) where: Base-Base interactions energy: -441.999 where: short stacking energy: -173.299 Base-Backbone interact. energy: -0.004 local terms energy: -161.748553 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -47.908 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -592.640739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.640739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.911741 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -164.873 Base-Backbone interact. energy: 2.344 local terms energy: -158.986958 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -46.787 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: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -578.132434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.132434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.488462 (E_RNA) where: Base-Base interactions energy: -432.662 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.001 local terms energy: -145.824929 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -48.355 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: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -585.977414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.977414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147597 (E_RNA) where: Base-Base interactions energy: -432.963 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.178 local terms energy: -153.005974 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -50.181 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: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -562.694791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.694791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.988072 (E_RNA) where: Base-Base interactions energy: -429.207 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.012 local terms energy: -133.768902 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -48.239 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: 8, replica: 3 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -504.175886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.175886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.750828 (E_RNA) where: Base-Base interactions energy: -371.554 where: short stacking energy: -135.764 Base-Backbone interact. energy: 2.016 local terms energy: -137.213027 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -17.784 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 2.575 (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: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -501.714672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.714672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.339651 (E_RNA) where: Base-Base interactions energy: -382.396 where: short stacking energy: -136.884 Base-Backbone interact. energy: 8.851 local terms energy: -129.794463 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -485.856671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.856671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.786312 (E_RNA) where: Base-Base interactions energy: -365.111 where: short stacking energy: -133.080 Base-Backbone interact. energy: 1.862 local terms energy: -123.537093 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -36.200 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: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -622.187755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.187755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.514912 (E_RNA) where: Base-Base interactions energy: -451.467 where: short stacking energy: -170.095 Base-Backbone interact. energy: -0.007 local terms energy: -171.040943 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -28.264 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -614.180945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.180945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.290763 (E_RNA) where: Base-Base interactions energy: -452.749 where: short stacking energy: -173.534 Base-Backbone interact. energy: -0.041 local terms energy: -161.500778 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -33.226 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -50.067 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: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -607.457541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.457541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.795903 (E_RNA) where: Base-Base interactions energy: -446.617 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.043 local terms energy: -161.136404 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -49.770 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -564.815102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.815102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.097370 (E_RNA) where: Base-Base interactions energy: -421.140 where: short stacking energy: -157.438 Base-Backbone interact. energy: 0.517 local terms energy: -144.473750 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -45.873 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: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -588.002282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.002282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.129942 (E_RNA) where: Base-Base interactions energy: -437.718 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.000 local terms energy: -151.029319 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -588.698087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.698087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.087058 (E_RNA) where: Base-Base interactions energy: -422.607 where: short stacking energy: -163.060 Base-Backbone interact. energy: -0.008 local terms energy: -166.472523 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.987 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: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -567.095114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.095114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.346218 (E_RNA) where: Base-Base interactions energy: -424.283 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.211 local terms energy: -142.852187 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -49.601 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -515.625200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.625200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.443752 (E_RNA) where: Base-Base interactions energy: -389.733 where: short stacking energy: -144.622 Base-Backbone interact. energy: -0.779 local terms energy: -127.485407 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -476.890853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.890853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.053596 (E_RNA) where: Base-Base interactions energy: -358.239 where: short stacking energy: -132.505 Base-Backbone interact. energy: 0.054 local terms energy: -121.868073 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -502.707824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.707824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.191601 (E_RNA) where: Base-Base interactions energy: -369.472 where: short stacking energy: -142.289 Base-Backbone interact. energy: 1.241 local terms energy: -135.961273 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -40.082 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: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -618.476296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.476296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.764811 (E_RNA) where: Base-Base interactions energy: -447.779 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.001 local terms energy: -170.984244 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -50.124 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: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -605.603929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.603929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.916356 (E_RNA) where: Base-Base interactions energy: -453.728 where: short stacking energy: -176.885 Base-Backbone interact. energy: -0.041 local terms energy: -152.146776 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -580.502424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.502424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.024992 (E_RNA) where: Base-Base interactions energy: -422.367 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.492 local terms energy: -158.165976 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -46.148 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: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -599.979807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.979807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.368360 (E_RNA) where: Base-Base interactions energy: -447.594 where: short stacking energy: -173.831 Base-Backbone interact. energy: -0.007 local terms energy: -152.766835 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -49.237 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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -582.921936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.921936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.300773 (E_RNA) where: Base-Base interactions energy: -433.441 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.010 local terms energy: -149.849899 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -46.921 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -578.864838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.082393 (E_RNA) where: Base-Base interactions energy: -430.198 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.001 local terms energy: -148.883168 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -47.867 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: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -579.869261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.869261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160182 (E_RNA) where: Base-Base interactions energy: -432.699 where: short stacking energy: -166.768 Base-Backbone interact. energy: -0.039 local terms energy: -147.422412 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -519.756757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.756757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.056055 (E_RNA) where: Base-Base interactions energy: -386.820 where: short stacking energy: -143.994 Base-Backbone interact. energy: 3.237 local terms energy: -136.473150 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -39.183 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: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -522.578136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.578136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.038104 (E_RNA) where: Base-Base interactions energy: -392.454 where: short stacking energy: -143.968 Base-Backbone interact. energy: 3.366 local terms energy: -133.950117 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -484.712576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.712576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.240195 (E_RNA) where: Base-Base interactions energy: -364.405 where: short stacking energy: -128.965 Base-Backbone interact. energy: -0.077 local terms energy: -122.757674 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -613.891697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.891697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.898349 (E_RNA) where: Base-Base interactions energy: -448.639 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.001 local terms energy: -165.258320 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -608.021487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.021487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.080978 (E_RNA) where: Base-Base interactions energy: -454.111 where: short stacking energy: -176.736 Base-Backbone interact. energy: -0.001 local terms energy: -153.969488 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -51.280 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: 131 Temperature: 1.000000 Total energy: -585.180434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.180434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.760398 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -167.245 Base-Backbone interact. energy: -0.041 local terms energy: -143.763401 where: bonds (distance) C4'-P energy: -17.688 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -597.422488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.667053 (E_RNA) where: Base-Base interactions energy: -441.172 where: short stacking energy: -171.048 Base-Backbone interact. energy: -0.006 local terms energy: -156.748852 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -595.145533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.145533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.290708 (E_RNA) where: Base-Base interactions energy: -438.528 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.293 local terms energy: -156.469526 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -583.581851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.581851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.923148 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.003 local terms energy: -155.853584 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -48.409 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: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -573.608009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.357501 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.825 local terms energy: -153.293529 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -45.984 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: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -525.013382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.013382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.279328 (E_RNA) where: Base-Base interactions energy: -399.537 where: short stacking energy: -147.135 Base-Backbone interact. energy: 1.528 local terms energy: -128.270805 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -37.990 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -530.179043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.179043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.502243 (E_RNA) where: Base-Base interactions energy: -394.163 where: short stacking energy: -143.565 Base-Backbone interact. energy: 2.805 local terms energy: -141.089362 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.945 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -479.808513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.808513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.423536 (E_RNA) where: Base-Base interactions energy: -360.469 where: short stacking energy: -126.845 Base-Backbone interact. energy: 1.334 local terms energy: -121.288529 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -617.655652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.655652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.812961 (E_RNA) where: Base-Base interactions energy: -452.772 where: short stacking energy: -173.962 Base-Backbone interact. energy: -0.000 local terms energy: -165.040459 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -614.022649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.022649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.278057 (E_RNA) where: Base-Base interactions energy: -448.789 where: short stacking energy: -175.897 Base-Backbone interact. energy: -0.000 local terms energy: -165.488323 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -50.810 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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -598.509751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.509751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.450136 (E_RNA) where: Base-Base interactions energy: -436.537 where: short stacking energy: -169.363 Base-Backbone interact. energy: -0.001 local terms energy: -162.912667 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -573.245968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.245968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.333490 (E_RNA) where: Base-Base interactions energy: -430.583 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.001 local terms energy: -142.749637 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -597.185477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.185477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.288282 (E_RNA) where: Base-Base interactions energy: -431.950 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.447 local terms energy: -164.891873 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -47.344 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -583.699367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.699367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.326320 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -166.132 Base-Backbone interact. energy: -0.363 local terms energy: -157.271998 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -51.522 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: 7, replica: 7 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -575.722712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.237529 (E_RNA) where: Base-Base interactions energy: -432.083 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.004 local terms energy: -144.150770 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -49.277 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: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -504.397978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.397978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.171939 (E_RNA) where: Base-Base interactions energy: -366.711 where: short stacking energy: -135.178 Base-Backbone interact. energy: -0.626 local terms energy: -142.834700 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -523.769845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.769845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.303346 (E_RNA) where: Base-Base interactions energy: -393.543 where: short stacking energy: -144.445 Base-Backbone interact. energy: 0.756 local terms energy: -135.581626 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -487.436216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.436216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.866864 (E_RNA) where: Base-Base interactions energy: -362.948 where: short stacking energy: -134.427 Base-Backbone interact. energy: 0.363 local terms energy: -126.282083 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -615.667265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.667265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.732914 (E_RNA) where: Base-Base interactions energy: -458.299 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.001 local terms energy: -157.433557 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -607.760580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.760580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.972840 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.000 local terms energy: -164.252529 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -51.850 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: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -605.605387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.605387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.104481 (E_RNA) where: Base-Base interactions energy: -442.927 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.000 local terms energy: -163.176645 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -49.837 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: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -595.898834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.898834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.195071 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -162.893 Base-Backbone interact. energy: -0.003 local terms energy: -159.469972 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -50.693 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: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -576.260333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.260333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.729854 (E_RNA) where: Base-Base interactions energy: -435.211 where: short stacking energy: -164.791 Base-Backbone interact. energy: -0.002 local terms energy: -141.516164 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -580.605232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.605232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.943938 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.002 local terms energy: -157.720822 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.339 (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: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -578.575136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.575136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.682888 (E_RNA) where: Base-Base interactions energy: -410.205 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.577 local terms energy: -168.070584 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -496.899857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.899857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.450681 (E_RNA) where: Base-Base interactions energy: -372.863 where: short stacking energy: -139.121 Base-Backbone interact. energy: -0.942 local terms energy: -129.645418 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -38.454 Dist. restrs. and SS energy: 6.551 (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: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -518.119415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.119415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.279145 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -147.640 Base-Backbone interact. energy: -0.268 local terms energy: -121.964050 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 1.160 (S_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: 133 Temperature: 1.350000 Total energy: -477.433330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.433330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.997333 (E_RNA) where: Base-Base interactions energy: -369.510 where: short stacking energy: -132.716 Base-Backbone interact. energy: 2.061 local terms energy: -112.548231 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -34.553 Dist. restrs. and SS energy: 2.564 (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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -618.127769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.127769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.276902 (E_RNA) where: Base-Base interactions energy: -456.042 where: short stacking energy: -178.819 Base-Backbone interact. energy: -0.005 local terms energy: -162.229703 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -26.200 tors. eta vs tors. theta energy: -49.970 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: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -612.918784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.918784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.048680 (E_RNA) where: Base-Base interactions energy: -446.236 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.003 local terms energy: -166.810659 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -51.938 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -622.154972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.154972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.219145 (E_RNA) where: Base-Base interactions energy: -456.380 where: short stacking energy: -171.397 Base-Backbone interact. energy: -0.000 local terms energy: -165.838888 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -600.835234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.835234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.099294 (E_RNA) where: Base-Base interactions energy: -428.771 where: short stacking energy: -159.446 Base-Backbone interact. energy: -0.000 local terms energy: -172.327827 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -590.172798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.172798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.986199 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -165.130 Base-Backbone interact. energy: -0.588 local terms energy: -158.681184 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.801 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: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -574.106898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.106898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.158536 (E_RNA) where: Base-Base interactions energy: -439.121 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.242 local terms energy: -134.795477 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -573.333060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.333060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.808545 (E_RNA) where: Base-Base interactions energy: -420.267 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.281 local terms energy: -155.532170 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -518.158045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.158045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.629826 (E_RNA) where: Base-Base interactions energy: -371.842 where: short stacking energy: -128.278 Base-Backbone interact. energy: -1.544 local terms energy: -145.244199 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -41.719 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: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -490.086414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.086414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.396920 (E_RNA) where: Base-Base interactions energy: -366.479 where: short stacking energy: -131.645 Base-Backbone interact. energy: -0.355 local terms energy: -124.563772 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -38.001 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: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -491.527477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.527477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.206287 (E_RNA) where: Base-Base interactions energy: -363.193 where: short stacking energy: -136.189 Base-Backbone interact. energy: -0.171 local terms energy: -131.707631 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -613.054205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.054205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.414516 (E_RNA) where: Base-Base interactions energy: -448.260 where: short stacking energy: -168.603 Base-Backbone interact. energy: -0.289 local terms energy: -164.865579 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -50.402 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: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -603.205537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.205537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.508669 (E_RNA) where: Base-Base interactions energy: -443.786 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.001 local terms energy: -159.722095 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -26.939 tors. eta vs tors. theta energy: -52.148 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: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -610.353098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.353098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.842413 (E_RNA) where: Base-Base interactions energy: -452.642 where: short stacking energy: -177.184 Base-Backbone interact. energy: -0.001 local terms energy: -158.199574 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -590.881071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.881071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.221270 (E_RNA) where: Base-Base interactions energy: -433.173 where: short stacking energy: -165.572 Base-Backbone interact. energy: -0.014 local terms energy: -158.034695 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -47.728 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: 5, replica: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -598.387036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.387036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534716 (E_RNA) where: Base-Base interactions energy: -437.927 where: short stacking energy: -162.863 Base-Backbone interact. energy: -0.000 local terms energy: -160.606926 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -50.900 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: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -588.740091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.740091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.044399 (E_RNA) where: Base-Base interactions energy: -434.018 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.000 local terms energy: -155.026383 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -47.884 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: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -570.083615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.083615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.836478 (E_RNA) where: Base-Base interactions energy: -433.607 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.170 local terms energy: -137.058810 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -46.856 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: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -499.551564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.551564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.006863 (E_RNA) where: Base-Base interactions energy: -374.497 where: short stacking energy: -140.799 Base-Backbone interact. energy: 1.571 local terms energy: -130.080224 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -38.218 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: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -517.474964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.474964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.524802 (E_RNA) where: Base-Base interactions energy: -392.945 where: short stacking energy: -142.682 Base-Backbone interact. energy: -1.194 local terms energy: -124.385758 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -36.809 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: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -541.174708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.174708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.391519 (E_RNA) where: Base-Base interactions energy: -403.297 where: short stacking energy: -147.403 Base-Backbone interact. energy: -0.004 local terms energy: -138.090276 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -608.825840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.825840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.944733 (E_RNA) where: Base-Base interactions energy: -448.095 where: short stacking energy: -173.646 Base-Backbone interact. energy: -0.000 local terms energy: -160.849221 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -48.808 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: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -610.077194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.077194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.395403 (E_RNA) where: Base-Base interactions energy: -446.008 where: short stacking energy: -170.752 Base-Backbone interact. energy: -0.002 local terms energy: -164.385844 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -51.111 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: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -612.025160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.025160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.109685 (E_RNA) where: Base-Base interactions energy: -448.132 where: short stacking energy: -174.590 Base-Backbone interact. energy: -0.001 local terms energy: -163.977121 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.832 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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -593.695721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.695721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.047121 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -168.046 Base-Backbone interact. energy: -0.064 local terms energy: -148.633493 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -47.559 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: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -593.446586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.446586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714393 (E_RNA) where: Base-Base interactions energy: -432.664 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.284 local terms energy: -160.766456 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -49.016 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: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -584.634798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.634798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.307051 (E_RNA) where: Base-Base interactions energy: -444.284 where: short stacking energy: -172.891 Base-Backbone interact. energy: -0.002 local terms energy: -141.021478 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -48.359 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: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -569.666069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.666069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.942171 (E_RNA) where: Base-Base interactions energy: -418.024 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.018 local terms energy: -151.900811 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.987 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: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -517.695260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.695260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.911410 (E_RNA) where: Base-Base interactions energy: -377.206 where: short stacking energy: -138.858 Base-Backbone interact. energy: -0.649 local terms energy: -141.056675 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -39.875 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -556.699473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.699473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.116878 (E_RNA) where: Base-Base interactions energy: -412.200 where: short stacking energy: -156.044 Base-Backbone interact. energy: 0.723 local terms energy: -145.639437 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -10.807 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.804 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: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -497.654293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.654293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.512466 (E_RNA) where: Base-Base interactions energy: -380.962 where: short stacking energy: -144.603 Base-Backbone interact. energy: -0.155 local terms energy: -117.573642 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.858 (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: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -613.976447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.976447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.267546 (E_RNA) where: Base-Base interactions energy: -452.638 where: short stacking energy: -176.832 Base-Backbone interact. energy: -0.001 local terms energy: -161.628720 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -616.656367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.656367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.769337 (E_RNA) where: Base-Base interactions energy: -448.017 where: short stacking energy: -171.464 Base-Backbone interact. energy: -0.239 local terms energy: -168.512764 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -36.081 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -52.316 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -598.459320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.459320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.918484 (E_RNA) where: Base-Base interactions energy: -444.787 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.002 local terms energy: -154.130387 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -47.326 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: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -588.543505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.543505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.787775 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -164.364 Base-Backbone interact. energy: -0.032 local terms energy: -150.964641 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -47.791 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -588.696207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.696207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.067568 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -165.124 Base-Backbone interact. energy: -0.042 local terms energy: -158.759482 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -49.513 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: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -589.279665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.279665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.568400 (E_RNA) where: Base-Base interactions energy: -433.845 where: short stacking energy: -169.691 Base-Backbone interact. energy: -0.008 local terms energy: -155.715655 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -47.530 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: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -575.009502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.009502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.331755 (E_RNA) where: Base-Base interactions energy: -427.671 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.280 local terms energy: -147.381485 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -51.614 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: 8, replica: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -587.420950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.420950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.648245 (E_RNA) where: Base-Base interactions energy: -437.586 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.014 local terms energy: -150.048000 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -50.456 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: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -501.755986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.755986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.885380 (E_RNA) where: Base-Base interactions energy: -367.635 where: short stacking energy: -140.626 Base-Backbone interact. energy: -0.702 local terms energy: -134.549014 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -40.263 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: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -501.250811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.250811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.908739 (E_RNA) where: Base-Base interactions energy: -382.351 where: short stacking energy: -149.744 Base-Backbone interact. energy: -0.654 local terms energy: -119.555329 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -626.354568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.354568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.601380 (E_RNA) where: Base-Base interactions energy: -461.394 where: short stacking energy: -177.351 Base-Backbone interact. energy: -0.006 local terms energy: -165.201143 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -52.537 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: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -616.291787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.291787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.567073 (E_RNA) where: Base-Base interactions energy: -450.696 where: short stacking energy: -172.510 Base-Backbone interact. energy: -0.240 local terms energy: -165.630254 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -49.223 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: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -602.259069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.259069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.457181 (E_RNA) where: Base-Base interactions energy: -449.545 where: short stacking energy: -174.366 Base-Backbone interact. energy: -0.042 local terms energy: -152.870487 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -591.824508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.824508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.153301 (E_RNA) where: Base-Base interactions energy: -437.799 where: short stacking energy: -165.374 Base-Backbone interact. energy: -0.135 local terms energy: -154.220118 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -49.956 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -592.384599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.524137 (E_RNA) where: Base-Base interactions energy: -427.875 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.003 local terms energy: -164.646719 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -50.857 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: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -588.771111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.771111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844005 (E_RNA) where: Base-Base interactions energy: -441.033 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.010 local terms energy: -149.649552 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -574.217291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.217291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.368091 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -164.717 Base-Backbone interact. energy: -0.241 local terms energy: -143.240462 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -47.127 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: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -562.719340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.719340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.258035 (E_RNA) where: Base-Base interactions energy: -424.099 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.002 local terms energy: -144.050869 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -518.189361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.189361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.596527 (E_RNA) where: Base-Base interactions energy: -388.936 where: short stacking energy: -143.250 Base-Backbone interact. energy: -0.348 local terms energy: -129.312538 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -501.236370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.236370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.713596 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -141.309 Base-Backbone interact. energy: 2.616 local terms energy: -126.951674 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -620.883971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.883971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.983310 (E_RNA) where: Base-Base interactions energy: -451.060 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.000 local terms energy: -169.922620 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -51.736 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -607.700222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.700222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.886819 (E_RNA) where: Base-Base interactions energy: -443.493 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.002 local terms energy: -164.391925 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.758 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: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -605.456518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.456518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.675610 (E_RNA) where: Base-Base interactions energy: -442.766 where: short stacking energy: -171.213 Base-Backbone interact. energy: -0.043 local terms energy: -163.581480 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -601.389389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.389389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.867328 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.002 local terms energy: -166.002695 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -34.148 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -52.532 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: 139 Temperature: 1.100000 Total energy: -589.433166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.433166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.612686 (E_RNA) where: Base-Base interactions energy: -432.049 where: short stacking energy: -165.924 Base-Backbone interact. energy: -0.587 local terms energy: -156.977203 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -577.558887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.558887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.847041 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -159.507 Base-Backbone interact. energy: -0.002 local terms energy: -154.940433 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -48.723 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: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -576.441300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.441300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.603568 (E_RNA) where: Base-Base interactions energy: -432.475 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.075 local terms energy: -144.052960 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -523.808334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.808334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.707878 (E_RNA) where: Base-Base interactions energy: -393.672 where: short stacking energy: -146.283 Base-Backbone interact. energy: 0.198 local terms energy: -134.188683 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -38.829 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.955 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -562.365672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.365672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.362126 (E_RNA) where: Base-Base interactions energy: -421.649 where: short stacking energy: -164.836 Base-Backbone interact. energy: -0.465 local terms energy: -142.940460 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -488.984466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.984466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.966302 (E_RNA) where: Base-Base interactions energy: -371.638 where: short stacking energy: -144.427 Base-Backbone interact. energy: 1.047 local terms energy: -119.375833 where: bonds (distance) C4'-P energy: -15.644 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -36.559 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: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -618.565535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.565535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.648594 (E_RNA) where: Base-Base interactions energy: -455.944 where: short stacking energy: -175.331 Base-Backbone interact. energy: -0.576 local terms energy: -162.128755 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -50.737 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: 9 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -615.129739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.129739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.229815 (E_RNA) where: Base-Base interactions energy: -453.791 where: short stacking energy: -178.312 Base-Backbone interact. energy: -0.280 local terms energy: -161.158826 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -52.648 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: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -600.243306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.243306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.390397 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.181 local terms energy: -165.525150 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -49.208 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: 10 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -587.587798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.587798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.068241 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -165.817 Base-Backbone interact. energy: -0.006 local terms energy: -155.340533 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -587.677755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.677755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.959330 (E_RNA) where: Base-Base interactions energy: -438.465 where: short stacking energy: -163.210 Base-Backbone interact. energy: -0.413 local terms energy: -149.081084 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -48.299 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: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -578.287746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.287746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.757215 (E_RNA) where: Base-Base interactions energy: -430.574 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.001 local terms energy: -148.181884 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -49.245 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: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -515.408700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.408700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.572607 (E_RNA) where: Base-Base interactions energy: -382.565 where: short stacking energy: -140.884 Base-Backbone interact. energy: -0.856 local terms energy: -134.596181 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.445 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -567.207778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.207778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.833656 (E_RNA) where: Base-Base interactions energy: -423.198 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.015 local terms energy: -144.620832 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -48.586 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: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -561.283531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.283531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.023345 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.293 local terms energy: -152.427520 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -506.422938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.422938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.319224 (E_RNA) where: Base-Base interactions energy: -383.452 where: short stacking energy: -136.866 Base-Backbone interact. energy: 1.951 local terms energy: -125.818837 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -37.002 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: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -610.145338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.145338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.194373 (E_RNA) where: Base-Base interactions energy: -453.368 where: short stacking energy: -174.745 Base-Backbone interact. energy: -0.000 local terms energy: -156.825715 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -610.041322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.041322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235300 (E_RNA) where: Base-Base interactions energy: -453.170 where: short stacking energy: -174.894 Base-Backbone interact. energy: -0.002 local terms energy: -157.063229 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -601.508172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.508172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.678159 (E_RNA) where: Base-Base interactions energy: -437.539 where: short stacking energy: -169.739 Base-Backbone interact. energy: -0.122 local terms energy: -164.017661 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -51.218 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: 141 Temperature: 1.050000 Total energy: -598.597715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.597715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.938224 (E_RNA) where: Base-Base interactions energy: -443.112 where: short stacking energy: -172.608 Base-Backbone interact. energy: -0.000 local terms energy: -155.825573 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -47.891 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: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -584.284371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.284371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.665799 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.001 local terms energy: -151.510570 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -48.346 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: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -599.227762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.227762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.603589 (E_RNA) where: Base-Base interactions energy: -441.745 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.239 local terms energy: -157.620416 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -48.253 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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -501.058466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.058466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.025619 (E_RNA) where: Base-Base interactions energy: -372.546 where: short stacking energy: -140.994 Base-Backbone interact. energy: 0.718 local terms energy: -135.042141 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -38.676 Dist. restrs. and SS energy: 3.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -562.775418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.775418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.451857 (E_RNA) where: Base-Base interactions energy: -431.155 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.001 local terms energy: -135.103502 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.808 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -579.710746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439029 (E_RNA) where: Base-Base interactions energy: -424.223 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.001 local terms energy: -156.214791 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -49.959 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: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -500.294467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.294467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.388532 (E_RNA) where: Base-Base interactions energy: -363.312 where: short stacking energy: -137.066 Base-Backbone interact. energy: -1.182 local terms energy: -136.895238 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -621.420395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.420395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.569047 (E_RNA) where: Base-Base interactions energy: -454.725 where: short stacking energy: -178.066 Base-Backbone interact. energy: -0.001 local terms energy: -166.843291 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -599.121628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.121628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.429785 (E_RNA) where: Base-Base interactions energy: -441.067 where: short stacking energy: -172.958 Base-Backbone interact. energy: -0.003 local terms energy: -158.359782 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -48.531 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: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -603.947350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.246348 (E_RNA) where: Base-Base interactions energy: -443.461 where: short stacking energy: -169.803 Base-Backbone interact. energy: -0.000 local terms energy: -160.785656 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.118 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: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -595.495892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.495892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.733180 (E_RNA) where: Base-Base interactions energy: -444.070 where: short stacking energy: -168.755 Base-Backbone interact. energy: -0.002 local terms energy: -151.661438 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.745 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: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -599.954602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.954602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.255701 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.000 local terms energy: -166.419128 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -48.346 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: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -580.865352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.865352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.247898 (E_RNA) where: Base-Base interactions energy: -433.089 where: short stacking energy: -166.946 Base-Backbone interact. energy: -0.857 local terms energy: -147.302236 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -576.919230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.919230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.419504 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.591 local terms energy: -158.843983 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -527.393486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.393486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.614915 (E_RNA) where: Base-Base interactions energy: -392.800 where: short stacking energy: -143.566 Base-Backbone interact. energy: 2.001 local terms energy: -137.896854 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -37.031 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -579.151298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.151298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.855014 (E_RNA) where: Base-Base interactions energy: -422.842 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.173 local terms energy: -156.840205 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -492.061876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.061876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.769053 (E_RNA) where: Base-Base interactions energy: -365.739 where: short stacking energy: -124.471 Base-Backbone interact. energy: -0.348 local terms energy: -129.682122 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -615.909504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.909504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.456455 (E_RNA) where: Base-Base interactions energy: -447.999 where: short stacking energy: -174.727 Base-Backbone interact. energy: -0.000 local terms energy: -168.456724 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -51.580 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: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -605.321868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.321868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.544084 (E_RNA) where: Base-Base interactions energy: -442.522 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.412 local terms energy: -162.609832 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -49.282 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -596.928482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.928482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.303207 (E_RNA) where: Base-Base interactions energy: -439.403 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.003 local terms energy: -157.896843 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -49.491 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: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -589.854322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.854322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.310386 (E_RNA) where: Base-Base interactions energy: -433.343 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.003 local terms energy: -156.963663 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.035 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: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -587.678554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.678554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.966316 (E_RNA) where: Base-Base interactions energy: -435.506 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.041 local terms energy: -152.418954 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -48.267 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: 6, replica: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -583.902093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.902093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.154841 (E_RNA) where: Base-Base interactions energy: -427.263 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.000 local terms energy: -158.018118 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -580.290456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.290456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.537242 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.575 local terms energy: -151.731568 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -48.662 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: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -565.349632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.349632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.523744 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.002 local terms energy: -143.144179 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -496.749544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.749544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.265700 (E_RNA) where: Base-Base interactions energy: -377.511 where: short stacking energy: -139.110 Base-Backbone interact. energy: 0.505 local terms energy: -126.259923 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 6.516 (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: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -500.695986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.695986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.089293 (E_RNA) where: Base-Base interactions energy: -376.637 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.092 local terms energy: -130.360296 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 6.393 (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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -614.395171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.395171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.619748 (E_RNA) where: Base-Base interactions energy: -446.459 where: short stacking energy: -171.957 Base-Backbone interact. energy: -0.001 local terms energy: -168.160079 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -50.789 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -608.732526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.732526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.971580 (E_RNA) where: Base-Base interactions energy: -450.220 where: short stacking energy: -170.120 Base-Backbone interact. energy: -0.002 local terms energy: -158.750026 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -50.273 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: 144 Temperature: 1.000000 Total energy: -605.499168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.592656 (E_RNA) where: Base-Base interactions energy: -444.120 where: short stacking energy: -171.177 Base-Backbone interact. energy: -0.083 local terms energy: -161.389095 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -46.720 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: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -593.437700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.437700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.754347 (E_RNA) where: Base-Base interactions energy: -442.143 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.157 local terms energy: -151.454749 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.983 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: 144 Temperature: 1.100000 Total energy: -589.235881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.235881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.554432 (E_RNA) where: Base-Base interactions energy: -438.470 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.169 local terms energy: -150.915730 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.557 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -581.541155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.681756 (E_RNA) where: Base-Base interactions energy: -433.013 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.045 local terms energy: -148.623522 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -579.184609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.184609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.376454 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -159.647 Base-Backbone interact. energy: -0.000 local terms energy: -155.656633 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -50.001 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: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -564.406588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.406588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.865041 (E_RNA) where: Base-Base interactions energy: -431.781 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.001 local terms energy: -133.082837 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -48.088 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: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -509.843247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.843247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.271125 (E_RNA) where: Base-Base interactions energy: -389.760 where: short stacking energy: -148.522 Base-Backbone interact. energy: 2.420 local terms energy: -122.930829 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -37.479 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: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -482.381746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.381746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.593325 (E_RNA) where: Base-Base interactions energy: -378.250 where: short stacking energy: -139.711 Base-Backbone interact. energy: 1.905 local terms energy: -108.749123 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -8.992 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -608.751031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.751031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.965684 (E_RNA) where: Base-Base interactions energy: -446.809 where: short stacking energy: -169.007 Base-Backbone interact. energy: -0.002 local terms energy: -162.154252 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -48.279 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -605.481571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.481571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.985538 (E_RNA) where: Base-Base interactions energy: -450.779 where: short stacking energy: -172.894 Base-Backbone interact. energy: -0.002 local terms energy: -155.204022 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -50.510 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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -599.534582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.534582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.734946 (E_RNA) where: Base-Base interactions energy: -439.800 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.002 local terms energy: -159.933369 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -50.285 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: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -600.843099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.843099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.190295 (E_RNA) where: Base-Base interactions energy: -438.080 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.044 local terms energy: -163.321456 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -592.664645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.664645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.857402 (E_RNA) where: Base-Base interactions energy: -429.273 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.006 local terms energy: -163.578486 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -48.851 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: 145 Temperature: 1.150000 Total energy: -587.478851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.478851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.712648 (E_RNA) where: Base-Base interactions energy: -424.702 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.004 local terms energy: -163.006522 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -563.679832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.679832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.977869 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.005 local terms energy: -145.190906 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -48.992 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: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -561.502143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.502143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944726 (E_RNA) where: Base-Base interactions energy: -416.741 where: short stacking energy: -159.946 Base-Backbone interact. energy: -0.335 local terms energy: -144.869203 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -505.733882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.733882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.289197 (E_RNA) where: Base-Base interactions energy: -391.836 where: short stacking energy: -144.793 Base-Backbone interact. energy: 0.471 local terms energy: -114.924083 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -36.799 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -494.013126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.013126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.376455 (E_RNA) where: Base-Base interactions energy: -361.239 where: short stacking energy: -129.564 Base-Backbone interact. energy: 3.281 local terms energy: -139.327867 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -618.499591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.499591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.629216 (E_RNA) where: Base-Base interactions energy: -455.586 where: short stacking energy: -175.343 Base-Backbone interact. energy: -0.122 local terms energy: -162.921299 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.983 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: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -609.654756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.654756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.810016 (E_RNA) where: Base-Base interactions energy: -453.332 where: short stacking energy: -173.491 Base-Backbone interact. energy: -0.241 local terms energy: -156.236711 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -608.722753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.722753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.261670 (E_RNA) where: Base-Base interactions energy: -439.862 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.002 local terms energy: -169.397921 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.415 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: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -600.674349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.674349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.821085 (E_RNA) where: Base-Base interactions energy: -438.104 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.157 local terms energy: -162.560173 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -51.375 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: 146 Temperature: 1.100000 Total energy: -589.209620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.209620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.512678 (E_RNA) where: Base-Base interactions energy: -435.109 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.002 local terms energy: -154.401909 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -51.048 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: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -582.499716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.499716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.619122 (E_RNA) where: Base-Base interactions energy: -425.223 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.001 local terms energy: -157.395006 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -583.777382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.777382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.237979 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.293 local terms energy: -155.352296 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -554.862764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.862764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.057287 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.005 local terms energy: -148.408868 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -50.064 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: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -510.955858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.955858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.180603 (E_RNA) where: Base-Base interactions energy: -376.080 where: short stacking energy: -139.083 Base-Backbone interact. energy: -0.297 local terms energy: -135.803244 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -39.050 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: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -487.880028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.880028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.302475 (E_RNA) where: Base-Base interactions energy: -373.046 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.417 local terms energy: -117.839307 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -616.369950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.369950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.499959 (E_RNA) where: Base-Base interactions energy: -448.841 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.001 local terms energy: -167.658651 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -611.175198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.175198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.385427 (E_RNA) where: Base-Base interactions energy: -441.508 where: short stacking energy: -166.506 Base-Backbone interact. energy: -0.001 local terms energy: -169.876277 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -48.618 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: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -610.649052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.649052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.745357 (E_RNA) where: Base-Base interactions energy: -437.488 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.003 local terms energy: -173.255049 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -36.488 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -51.301 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -602.448824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.448824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.787323 (E_RNA) where: Base-Base interactions energy: -435.318 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.001 local terms energy: -167.468474 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -51.186 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: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -585.622070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.622070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846945 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -169.944 Base-Backbone interact. energy: -0.001 local terms energy: -153.974969 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.938 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -574.733258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.733258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.885161 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.166 local terms energy: -148.419583 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -581.174037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.174037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.731330 (E_RNA) where: Base-Base interactions energy: -432.520 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.003 local terms energy: -149.207904 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.697 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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -566.078312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.078312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.326260 (E_RNA) where: Base-Base interactions energy: -425.613 where: short stacking energy: -160.177 Base-Backbone interact. energy: -0.042 local terms energy: -140.671913 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -47.229 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: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -501.355691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.355691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.932121 (E_RNA) where: Base-Base interactions energy: -382.833 where: short stacking energy: -134.653 Base-Backbone interact. energy: 1.410 local terms energy: -120.508577 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -35.311 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: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -504.929295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.929295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.137191 (E_RNA) where: Base-Base interactions energy: -385.318 where: short stacking energy: -135.681 Base-Backbone interact. energy: -1.291 local terms energy: -119.528556 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 1.208 (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: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -615.358500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.358500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.821350 (E_RNA) where: Base-Base interactions energy: -449.156 where: short stacking energy: -173.791 Base-Backbone interact. energy: -0.001 local terms energy: -166.664061 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -34.345 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -50.486 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: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -601.656223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.656223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.132086 (E_RNA) where: Base-Base interactions energy: -441.668 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.015 local terms energy: -160.448846 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -50.089 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: 148 Temperature: 1.000000 Total energy: -594.878854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.878854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.104314 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.005 local terms energy: -154.660776 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -609.515124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.515124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.762522 (E_RNA) where: Base-Base interactions energy: -439.158 where: short stacking energy: -173.308 Base-Backbone interact. energy: -0.041 local terms energy: -170.563220 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.807 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: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -588.203746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.203746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.445989 (E_RNA) where: Base-Base interactions energy: -433.670 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.037 local terms energy: -157.440227 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.701 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -592.100080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.100080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.289157 (E_RNA) where: Base-Base interactions energy: -432.282 where: short stacking energy: -168.340 Base-Backbone interact. energy: -0.001 local terms energy: -160.921005 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -566.607198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.607198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.325720 (E_RNA) where: Base-Base interactions energy: -425.630 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.014 local terms energy: -141.681162 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -49.288 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: 8, replica: 8 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -571.412647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.412647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957794 (E_RNA) where: Base-Base interactions energy: -433.989 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.001 local terms energy: -137.967536 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -46.742 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: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -486.124389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.124389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.799200 (E_RNA) where: Base-Base interactions energy: -352.793 where: short stacking energy: -129.508 Base-Backbone interact. energy: 0.031 local terms energy: -138.037370 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -38.993 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -503.949506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.949506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.484498 (E_RNA) where: Base-Base interactions energy: -380.611 where: short stacking energy: -132.515 Base-Backbone interact. energy: -1.368 local terms energy: -122.505906 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -621.520080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.520080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.638252 (E_RNA) where: Base-Base interactions energy: -452.957 where: short stacking energy: -177.006 Base-Backbone interact. energy: -0.004 local terms energy: -168.677403 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -51.752 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: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -609.458021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.458021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.565741 (E_RNA) where: Base-Base interactions energy: -443.072 where: short stacking energy: -169.189 Base-Backbone interact. energy: -0.001 local terms energy: -166.492757 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -50.907 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -604.036661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.036661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.492770 (E_RNA) where: Base-Base interactions energy: -446.245 where: short stacking energy: -172.536 Base-Backbone interact. energy: -0.579 local terms energy: -157.986833 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -593.958676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.958676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.209701 (E_RNA) where: Base-Base interactions energy: -440.056 where: short stacking energy: -170.073 Base-Backbone interact. energy: -0.001 local terms energy: -154.532099 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -597.313985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.313985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.780877 (E_RNA) where: Base-Base interactions energy: -436.882 where: short stacking energy: -168.439 Base-Backbone interact. energy: -0.001 local terms energy: -160.898135 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -48.593 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: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -583.774920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.774920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.495629 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -157.984 Base-Backbone interact. energy: -0.004 local terms energy: -155.072227 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -49.877 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: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -582.514685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.514685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.710262 (E_RNA) where: Base-Base interactions energy: -432.942 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.000 local terms energy: -149.963897 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -574.925373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.925373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.268212 (E_RNA) where: Base-Base interactions energy: -425.773 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.002 local terms energy: -149.493194 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -481.387677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.387677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.358967 (E_RNA) where: Base-Base interactions energy: -371.472 where: short stacking energy: -135.771 Base-Backbone interact. energy: -0.728 local terms energy: -111.159025 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 1.971 (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: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -492.146055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.146055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.768736 (E_RNA) where: Base-Base interactions energy: -368.247 where: short stacking energy: -132.825 Base-Backbone interact. energy: 0.470 local terms energy: -125.991265 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 1.623 (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: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -613.425989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.425989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.476885 (E_RNA) where: Base-Base interactions energy: -452.518 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.003 local terms energy: -160.956192 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -606.852732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.852732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.029757 (E_RNA) where: Base-Base interactions energy: -444.353 where: short stacking energy: -172.872 Base-Backbone interact. energy: -0.043 local terms energy: -162.633723 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -49.873 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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -607.169541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.169541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.424703 (E_RNA) where: Base-Base interactions energy: -447.080 where: short stacking energy: -171.391 Base-Backbone interact. energy: -0.239 local terms energy: -160.106377 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -51.872 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -600.596861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.596861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.236845 (E_RNA) where: Base-Base interactions energy: -444.369 where: short stacking energy: -169.392 Base-Backbone interact. energy: -0.003 local terms energy: -156.865134 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -47.020 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: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -580.220533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.220533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549131 (E_RNA) where: Base-Base interactions energy: -435.653 where: short stacking energy: -162.302 Base-Backbone interact. energy: -0.004 local terms energy: -144.892451 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -49.402 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: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -586.571931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.571931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.673820 (E_RNA) where: Base-Base interactions energy: -431.544 where: short stacking energy: -168.741 Base-Backbone interact. energy: -0.001 local terms energy: -155.128567 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -595.847546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.847546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.244841 (E_RNA) where: Base-Base interactions energy: -443.655 where: short stacking energy: -168.147 Base-Backbone interact. energy: -0.165 local terms energy: -152.424458 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -565.886232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.886232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.400684 (E_RNA) where: Base-Base interactions energy: -418.168 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.142 local terms energy: -148.090393 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -497.243457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.243457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.055109 (E_RNA) where: Base-Base interactions energy: -375.607 where: short stacking energy: -140.421 Base-Backbone interact. energy: 0.528 local terms energy: -124.975932 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 2.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -494.849064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.849064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.948494 (E_RNA) where: Base-Base interactions energy: -367.185 where: short stacking energy: -133.984 Base-Backbone interact. energy: -1.287 local terms energy: -127.476864 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 1.099 (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: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -618.849098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.849098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.888202 (E_RNA) where: Base-Base interactions energy: -451.987 where: short stacking energy: -173.499 Base-Backbone interact. energy: -0.000 local terms energy: -166.900218 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -49.283 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: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -616.689038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.689038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.727010 (E_RNA) where: Base-Base interactions energy: -455.895 where: short stacking energy: -177.642 Base-Backbone interact. energy: -0.000 local terms energy: -160.831590 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -598.112585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.112585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.620891 (E_RNA) where: Base-Base interactions energy: -443.695 where: short stacking energy: -170.959 Base-Backbone interact. energy: -0.403 local terms energy: -154.522010 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -596.139050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.139050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.416167 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -162.440 Base-Backbone interact. energy: -0.001 local terms energy: -168.795038 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -51.851 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: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -585.331274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.331274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.456582 (E_RNA) where: Base-Base interactions energy: -429.531 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.211 local terms energy: -156.811799 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -579.739664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.739664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968881 (E_RNA) where: Base-Base interactions energy: -439.417 where: short stacking energy: -165.805 Base-Backbone interact. energy: -0.608 local terms energy: -141.357926 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -577.484705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.484705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.661245 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -170.305 Base-Backbone interact. energy: -0.001 local terms energy: -143.524585 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -571.562848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.562848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.855389 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.002 local terms energy: -147.325866 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -46.839 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: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -508.345710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.345710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.847818 (E_RNA) where: Base-Base interactions energy: -379.876 where: short stacking energy: -141.474 Base-Backbone interact. energy: 1.170 local terms energy: -135.141867 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -40.066 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -475.356694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.356694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.724328 (E_RNA) where: Base-Base interactions energy: -362.263 where: short stacking energy: -132.465 Base-Backbone interact. energy: 1.192 local terms energy: -115.654077 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -611.988474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.988474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.074571 (E_RNA) where: Base-Base interactions energy: -449.169 where: short stacking energy: -175.374 Base-Backbone interact. energy: -0.239 local terms energy: -162.666257 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -608.790630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.790630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.978003 (E_RNA) where: Base-Base interactions energy: -450.400 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.412 local terms energy: -158.165965 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -600.053721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.053721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.231567 (E_RNA) where: Base-Base interactions energy: -447.326 where: short stacking energy: -170.988 Base-Backbone interact. energy: -0.001 local terms energy: -153.321670 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -593.507306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.507306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.777093 (E_RNA) where: Base-Base interactions energy: -445.034 where: short stacking energy: -171.725 Base-Backbone interact. energy: -0.045 local terms energy: -148.697941 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -48.585 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: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -593.416182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.653263 (E_RNA) where: Base-Base interactions energy: -440.048 where: short stacking energy: -173.617 Base-Backbone interact. energy: -0.002 local terms energy: -153.603128 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -52.012 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: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -581.216989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.216989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.617633 (E_RNA) where: Base-Base interactions energy: -436.071 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.041 local terms energy: -148.274076 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.768 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -575.663498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.663498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.450641 (E_RNA) where: Base-Base interactions energy: -431.719 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.003 local terms energy: -144.727947 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 0.787 (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: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -566.386617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.386617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.966031 (E_RNA) where: Base-Base interactions energy: -418.394 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.002 local terms energy: -148.570801 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -46.592 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: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -504.052575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.052575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.551006 (E_RNA) where: Base-Base interactions energy: -372.003 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.079 local terms energy: -134.469238 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 2.498 (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: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -483.847153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.847153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.511438 (E_RNA) where: Base-Base interactions energy: -363.162 where: short stacking energy: -134.087 Base-Backbone interact. energy: -1.449 local terms energy: -124.900729 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 5.664 (S_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: 153 Temperature: 0.900000 Total energy: -612.892055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.892055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.003130 (E_RNA) where: Base-Base interactions energy: -437.755 where: short stacking energy: -172.363 Base-Backbone interact. energy: -0.587 local terms energy: -174.660831 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -50.229 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: 5 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -603.019475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.019475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.130906 (E_RNA) where: Base-Base interactions energy: -438.621 where: short stacking energy: -165.091 Base-Backbone interact. energy: -0.013 local terms energy: -164.496834 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -51.554 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -596.544068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.544068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.702089 (E_RNA) where: Base-Base interactions energy: -442.156 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.239 local terms energy: -154.307218 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -591.401520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.401520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925579 (E_RNA) where: Base-Base interactions energy: -430.478 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.000 local terms energy: -161.447736 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -605.229222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.229222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.609377 (E_RNA) where: Base-Base interactions energy: -453.502 where: short stacking energy: -173.293 Base-Backbone interact. energy: -0.199 local terms energy: -151.908389 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -582.934873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.934873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.317979 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -164.556 Base-Backbone interact. energy: -0.003 local terms energy: -151.300236 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -582.806040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.806040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134904 (E_RNA) where: Base-Base interactions energy: -429.993 where: short stacking energy: -168.438 Base-Backbone interact. energy: -0.704 local terms energy: -152.437402 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -567.045090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.045090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.230095 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -158.959 Base-Backbone interact. energy: -0.004 local terms energy: -146.627252 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -494.090115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.090115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.694972 (E_RNA) where: Base-Base interactions energy: -380.542 where: short stacking energy: -142.762 Base-Backbone interact. energy: 1.577 local terms energy: -116.729976 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 1.605 (S_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: 153 Temperature: 1.350000 Total energy: -493.032542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.032542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.267514 (E_RNA) where: Base-Base interactions energy: -380.543 where: short stacking energy: -142.460 Base-Backbone interact. energy: -1.097 local terms energy: -114.627135 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -618.180932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.180932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.266575 (E_RNA) where: Base-Base interactions energy: -456.386 where: short stacking energy: -176.436 Base-Backbone interact. energy: -0.001 local terms energy: -161.879847 where: bonds (distance) C4'-P energy: -31.632 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -610.934410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.934410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.163371 (E_RNA) where: Base-Base interactions energy: -451.461 where: short stacking energy: -172.546 Base-Backbone interact. energy: -0.003 local terms energy: -159.699765 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -51.030 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: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -596.488040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.488040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746293 (E_RNA) where: Base-Base interactions energy: -439.242 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.010 local terms energy: -157.494507 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -51.810 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: 1 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -596.725300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.951040 (E_RNA) where: Base-Base interactions energy: -443.567 where: short stacking energy: -171.009 Base-Backbone interact. energy: -0.197 local terms energy: -153.187380 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -586.113049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.113049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.513336 (E_RNA) where: Base-Base interactions energy: -438.041 where: short stacking energy: -164.998 Base-Backbone interact. energy: 0.955 local terms energy: -149.427326 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -583.682553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.872663 (E_RNA) where: Base-Base interactions energy: -441.200 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.616 local terms energy: -142.057074 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -48.067 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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -578.770239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.770239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.506334 (E_RNA) where: Base-Base interactions energy: -430.452 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.360 local terms energy: -148.694212 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -50.545 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: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -567.989211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.989211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.354637 (E_RNA) where: Base-Base interactions energy: -427.136 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.042 local terms energy: -141.176374 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -47.369 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: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -505.752458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.752458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.283869 (E_RNA) where: Base-Base interactions energy: -380.622 where: short stacking energy: -133.539 Base-Backbone interact. energy: -1.307 local terms energy: -124.354067 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -504.123084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.123084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.588798 (E_RNA) where: Base-Base interactions energy: -377.112 where: short stacking energy: -135.164 Base-Backbone interact. energy: 0.731 local terms energy: -128.208037 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -623.596038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.596038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.661866 (E_RNA) where: Base-Base interactions energy: -456.631 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.000 local terms energy: -167.030314 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -29.360 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -609.471775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.471775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.616618 (E_RNA) where: Base-Base interactions energy: -447.899 where: short stacking energy: -172.877 Base-Backbone interact. energy: -0.003 local terms energy: -161.739469 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -52.722 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -601.419513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.419513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.572577 (E_RNA) where: Base-Base interactions energy: -443.446 where: short stacking energy: -171.396 Base-Backbone interact. energy: -0.590 local terms energy: -157.536333 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -589.598838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.598838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.015445 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.011 local terms energy: -153.635555 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -47.508 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: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -584.836804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.836804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.310769 (E_RNA) where: Base-Base interactions energy: -432.993 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.331 local terms energy: -151.987170 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -47.737 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: 155 Temperature: 1.150000 Total energy: -590.461543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.461543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528541 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.148 local terms energy: -146.247583 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -50.944 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: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -583.312911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.312911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.697338 (E_RNA) where: Base-Base interactions energy: -440.090 where: short stacking energy: -170.710 Base-Backbone interact. energy: -0.003 local terms energy: -143.604340 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.091 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: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -556.704484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.704484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.905738 (E_RNA) where: Base-Base interactions energy: -417.793 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.044 local terms energy: -139.069162 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -47.060 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: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -504.447612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.447612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.870647 (E_RNA) where: Base-Base interactions energy: -372.037 where: short stacking energy: -139.852 Base-Backbone interact. energy: -0.928 local terms energy: -135.906041 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 4.423 (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: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -507.297539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.297539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.013140 (E_RNA) where: Base-Base interactions energy: -386.135 where: short stacking energy: -134.514 Base-Backbone interact. energy: 1.202 local terms energy: -123.081002 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -38.420 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: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -614.473424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.473424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.577261 (E_RNA) where: Base-Base interactions energy: -452.924 where: short stacking energy: -171.411 Base-Backbone interact. energy: 0.948 local terms energy: -162.601880 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -51.402 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: 156 Temperature: 0.950000 Total energy: -618.064997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.064997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.217970 (E_RNA) where: Base-Base interactions energy: -453.054 where: short stacking energy: -170.589 Base-Backbone interact. energy: -0.212 local terms energy: -164.952061 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -608.615534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.615534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.832240 (E_RNA) where: Base-Base interactions energy: -442.962 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.256 local terms energy: -165.613994 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -598.217867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.217867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576336 (E_RNA) where: Base-Base interactions energy: -440.417 where: short stacking energy: -173.610 Base-Backbone interact. energy: -0.181 local terms energy: -157.978497 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -51.878 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: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -577.991966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.991966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.095902 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.002 local terms energy: -153.908197 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -582.176021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.176021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.927923 (E_RNA) where: Base-Base interactions energy: -431.566 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.001 local terms energy: -151.361645 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -50.871 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: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -577.898831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.898831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.404228 (E_RNA) where: Base-Base interactions energy: -431.926 where: short stacking energy: -166.236 Base-Backbone interact. energy: -0.011 local terms energy: -147.261208 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -579.066566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.066566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.195657 (E_RNA) where: Base-Base interactions energy: -429.482 where: short stacking energy: -164.564 Base-Backbone interact. energy: -0.158 local terms energy: -149.555505 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -46.668 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: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -511.393880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.393880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.173785 (E_RNA) where: Base-Base interactions energy: -379.034 where: short stacking energy: -136.340 Base-Backbone interact. energy: 0.630 local terms energy: -134.770684 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -40.407 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: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -498.179767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.179767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.923995 (E_RNA) where: Base-Base interactions energy: -373.677 where: short stacking energy: -136.245 Base-Backbone interact. energy: -0.107 local terms energy: -131.140026 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -613.036762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.036762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.268187 (E_RNA) where: Base-Base interactions energy: -442.934 where: short stacking energy: -167.686 Base-Backbone interact. energy: -0.480 local terms energy: -170.057510 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -33.086 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -602.972072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.972072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.246682 (E_RNA) where: Base-Base interactions energy: -441.608 where: short stacking energy: -170.515 Base-Backbone interact. energy: -0.001 local terms energy: -161.637031 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -49.207 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: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -600.810237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.810237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.975583 (E_RNA) where: Base-Base interactions energy: -438.785 where: short stacking energy: -169.583 Base-Backbone interact. energy: -0.157 local terms energy: -162.033409 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.328 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: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -585.749796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.749796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.111456 (E_RNA) where: Base-Base interactions energy: -427.616 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.314 local terms energy: -158.181929 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -48.123 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: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -603.206961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.206961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.301094 (E_RNA) where: Base-Base interactions energy: -449.318 where: short stacking energy: -176.320 Base-Backbone interact. energy: -0.000 local terms energy: -153.982730 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -51.694 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -576.914122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.914122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.489607 (E_RNA) where: Base-Base interactions energy: -426.639 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.000 local terms energy: -150.850132 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -49.546 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: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -579.629609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.629609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.940254 (E_RNA) where: Base-Base interactions energy: -437.758 where: short stacking energy: -164.663 Base-Backbone interact. energy: -0.238 local terms energy: -141.943739 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -567.495036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.495036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.953430 (E_RNA) where: Base-Base interactions energy: -422.627 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.052 local terms energy: -145.274905 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -47.044 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: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -509.553236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.553236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.511955 (E_RNA) where: Base-Base interactions energy: -377.355 where: short stacking energy: -138.057 Base-Backbone interact. energy: 4.746 local terms energy: -137.902476 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -38.774 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: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -481.633957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.633957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.704365 (E_RNA) where: Base-Base interactions energy: -362.375 where: short stacking energy: -133.821 Base-Backbone interact. energy: 3.792 local terms energy: -124.121047 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -617.943561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.943561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.048388 (E_RNA) where: Base-Base interactions energy: -446.827 where: short stacking energy: -171.903 Base-Backbone interact. energy: -0.001 local terms energy: -171.219497 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.891 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -603.315563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.315563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.475039 (E_RNA) where: Base-Base interactions energy: -441.928 where: short stacking energy: -167.794 Base-Backbone interact. energy: -0.003 local terms energy: -161.595329 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -609.275570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.275570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.509232 (E_RNA) where: Base-Base interactions energy: -443.006 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.003 local terms energy: -166.500242 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -583.358511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.358511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.944544 (E_RNA) where: Base-Base interactions energy: -442.198 where: short stacking energy: -164.748 Base-Backbone interact. energy: -0.041 local terms energy: -141.704974 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -47.965 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: 158 Temperature: 1.100000 Total energy: -584.218845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.218845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.507656 (E_RNA) where: Base-Base interactions energy: -425.972 where: short stacking energy: -161.828 Base-Backbone interact. energy: -0.000 local terms energy: -158.535616 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -49.048 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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -593.248020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.248020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.574384 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -166.196 Base-Backbone interact. energy: -0.002 local terms energy: -159.691786 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -49.553 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: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -562.166266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.166266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.751417 (E_RNA) where: Base-Base interactions energy: -418.212 where: short stacking energy: -155.215 Base-Backbone interact. energy: -0.006 local terms energy: -145.018851 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -566.403266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.578612 (E_RNA) where: Base-Base interactions energy: -435.477 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.002 local terms energy: -131.099000 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -506.509866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.509866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.282282 (E_RNA) where: Base-Base interactions energy: -379.890 where: short stacking energy: -136.761 Base-Backbone interact. energy: 0.416 local terms energy: -127.808327 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -20.626 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -489.755146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.755146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.701629 (E_RNA) where: Base-Base interactions energy: -382.630 where: short stacking energy: -138.351 Base-Backbone interact. energy: 3.525 local terms energy: -115.596889 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -607.068067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.068067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.434388 (E_RNA) where: Base-Base interactions energy: -440.796 where: short stacking energy: -172.446 Base-Backbone interact. energy: -0.003 local terms energy: -166.634976 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -51.200 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: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -606.087756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.087756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.298810 (E_RNA) where: Base-Base interactions energy: -446.203 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.005 local terms energy: -160.969782 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -604.359320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.359320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.512945 (E_RNA) where: Base-Base interactions energy: -448.600 where: short stacking energy: -171.988 Base-Backbone interact. energy: -0.000 local terms energy: -155.912025 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -48.211 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: 159 Temperature: 1.050000 Total energy: -593.812461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.812461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.040530 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -166.874 Base-Backbone interact. energy: -0.005 local terms energy: -159.965861 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.914 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: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -577.361389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.361389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593571 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -158.548 Base-Backbone interact. energy: -0.001 local terms energy: -146.572162 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -577.043350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.043350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.290151 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -165.248 Base-Backbone interact. energy: 3.927 local terms energy: -154.403279 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -574.945197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.945197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.884448 (E_RNA) where: Base-Base interactions energy: -432.142 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.002 local terms energy: -145.418685 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -568.661284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.661284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785945 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -157.401 Base-Backbone interact. energy: -0.001 local terms energy: -140.854042 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.696 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: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -508.288446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.288446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.427253 (E_RNA) where: Base-Base interactions energy: -381.298 where: short stacking energy: -141.722 Base-Backbone interact. energy: 4.859 local terms energy: -132.988335 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -515.484052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.484052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.325355 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -139.532 Base-Backbone interact. energy: 2.648 local terms energy: -127.800153 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -40.100 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: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -618.083506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.083506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.283293 (E_RNA) where: Base-Base interactions energy: -446.592 where: short stacking energy: -166.797 Base-Backbone interact. energy: -0.001 local terms energy: -171.690212 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -50.306 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: 160 Temperature: 0.950000 Total energy: -613.443278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.443278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.057581 (E_RNA) where: Base-Base interactions energy: -446.075 where: short stacking energy: -174.874 Base-Backbone interact. energy: -0.001 local terms energy: -167.982000 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -49.854 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -609.852324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.852324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.987605 (E_RNA) where: Base-Base interactions energy: -449.322 where: short stacking energy: -173.996 Base-Backbone interact. energy: -0.239 local terms energy: -160.426515 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.845 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: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -600.617185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.617185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.939159 (E_RNA) where: Base-Base interactions energy: -436.378 where: short stacking energy: -171.484 Base-Backbone interact. energy: -0.000 local terms energy: -164.561197 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -594.157379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.157379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.628100 (E_RNA) where: Base-Base interactions energy: -431.469 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.000 local terms energy: -163.158339 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -47.719 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -573.999546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.999546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.141844 (E_RNA) where: Base-Base interactions energy: -426.841 where: short stacking energy: -163.838 Base-Backbone interact. energy: -0.026 local terms energy: -147.275266 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -575.674588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.674588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.998465 (E_RNA) where: Base-Base interactions energy: -425.431 where: short stacking energy: -160.859 Base-Backbone interact. energy: -0.584 local terms energy: -149.982736 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -47.673 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: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -559.245859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.245859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798861 (E_RNA) where: Base-Base interactions energy: -410.782 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.001 local terms energy: -149.200380 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -35.420 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -523.354916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.354916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.194971 (E_RNA) where: Base-Base interactions energy: -395.954 where: short stacking energy: -147.764 Base-Backbone interact. energy: 0.601 local terms energy: -128.841932 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -38.416 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -499.110978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.110978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.221877 (E_RNA) where: Base-Base interactions energy: -368.570 where: short stacking energy: -137.942 Base-Backbone interact. energy: 3.087 local terms energy: -140.962639 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 6.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -611.302414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.302414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.456120 (E_RNA) where: Base-Base interactions energy: -445.688 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.050 local terms energy: -167.687194 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -620.599292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.599292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.701591 (E_RNA) where: Base-Base interactions energy: -454.387 where: short stacking energy: -178.915 Base-Backbone interact. energy: -0.122 local terms energy: -166.192453 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -48.830 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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -605.397779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.397779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.831144 (E_RNA) where: Base-Base interactions energy: -441.294 where: short stacking energy: -169.287 Base-Backbone interact. energy: -0.002 local terms energy: -165.540742 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -588.020119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.020119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.167690 (E_RNA) where: Base-Base interactions energy: -429.777 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.280 local terms energy: -158.110699 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -583.068225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.068225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.733957 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.402 local terms energy: -153.837241 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -585.250575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.250575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.646039 (E_RNA) where: Base-Base interactions energy: -436.647 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.394 local terms energy: -148.604915 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -50.061 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: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -574.886749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.886749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.161151 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.042 local terms energy: -141.644439 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -568.198289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.198289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.496114 (E_RNA) where: Base-Base interactions energy: -417.239 where: short stacking energy: -162.166 Base-Backbone interact. energy: 0.069 local terms energy: -151.326561 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.017 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: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -501.610217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.610217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.111840 (E_RNA) where: Base-Base interactions energy: -395.337 where: short stacking energy: -148.838 Base-Backbone interact. energy: 4.095 local terms energy: -116.869520 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 6.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -497.698194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.698194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.795143 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -137.719 Base-Backbone interact. energy: 2.744 local terms energy: -133.748002 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.203 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -616.136583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.136583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.411613 (E_RNA) where: Base-Base interactions energy: -448.961 where: short stacking energy: -174.790 Base-Backbone interact. energy: -0.001 local terms energy: -167.450145 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -51.862 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -606.431991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.431991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.878407 (E_RNA) where: Base-Base interactions energy: -452.978 where: short stacking energy: -170.983 Base-Backbone interact. energy: -0.091 local terms energy: -153.809757 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -52.535 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: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -604.383865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.383865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.649730 (E_RNA) where: Base-Base interactions energy: -443.514 where: short stacking energy: -173.722 Base-Backbone interact. energy: -0.001 local terms energy: -162.520475 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -590.929901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.006032 (E_RNA) where: Base-Base interactions energy: -429.804 where: short stacking energy: -166.172 Base-Backbone interact. energy: -0.010 local terms energy: -161.192758 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.559 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: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -586.794917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.794917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.181458 (E_RNA) where: Base-Base interactions energy: -429.251 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.293 local terms energy: -157.637341 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -48.158 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: 162 Temperature: 1.150000 Total energy: -578.344064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.344064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.730671 (E_RNA) where: Base-Base interactions energy: -430.750 where: short stacking energy: -162.209 Base-Backbone interact. energy: 1.143 local terms energy: -149.123668 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -563.718016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.081905 (E_RNA) where: Base-Base interactions energy: -423.727 where: short stacking energy: -158.419 Base-Backbone interact. energy: -0.002 local terms energy: -140.353417 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -48.444 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: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -569.264647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.264647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.443962 (E_RNA) where: Base-Base interactions energy: -415.238 where: short stacking energy: -158.249 Base-Backbone interact. energy: -0.005 local terms energy: -154.201544 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -511.559666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.559666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.798729 (E_RNA) where: Base-Base interactions energy: -369.566 where: short stacking energy: -136.346 Base-Backbone interact. energy: -1.959 local terms energy: -144.273666 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -41.155 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: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -495.413267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.413267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.885138 (E_RNA) where: Base-Base interactions energy: -382.741 where: short stacking energy: -139.350 Base-Backbone interact. energy: 1.446 local terms energy: -114.591048 where: bonds (distance) C4'-P energy: -9.547 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -40.875 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -618.970553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.970553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.159244 (E_RNA) where: Base-Base interactions energy: -450.516 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.000 local terms energy: -168.642359 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -624.496290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.496290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.674025 (E_RNA) where: Base-Base interactions energy: -450.079 where: short stacking energy: -170.990 Base-Backbone interact. energy: -0.001 local terms energy: -174.594475 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -50.454 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: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -606.760199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.760199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.393929 (E_RNA) where: Base-Base interactions energy: -441.235 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.005 local terms energy: -166.153928 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -50.116 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: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -595.400420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.400420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.670408 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -170.855 Base-Backbone interact. energy: -0.002 local terms energy: -155.267433 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.786 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: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -596.694417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.694417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.795367 (E_RNA) where: Base-Base interactions energy: -445.836 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.004 local terms energy: -150.954843 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -581.820769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.820769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.294309 (E_RNA) where: Base-Base interactions energy: -429.901 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.014 local terms energy: -152.379543 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -48.681 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: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -580.757822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.757822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.995709 (E_RNA) where: Base-Base interactions energy: -429.212 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.017 local terms energy: -151.766589 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.731 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: 163 Temperature: 1.250000 Total energy: -586.686914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.686914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.858947 (E_RNA) where: Base-Base interactions energy: -448.058 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.630 local terms energy: -138.988281 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -516.781493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.781493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.171721 (E_RNA) where: Base-Base interactions energy: -380.112 where: short stacking energy: -142.105 Base-Backbone interact. energy: -1.107 local terms energy: -140.952520 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 5.390 (S_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: 163 Temperature: 1.350000 Total energy: -498.203118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.203118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.584283 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -141.355 Base-Backbone interact. energy: 0.249 local terms energy: -120.897130 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -612.325941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.325941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.554948 (E_RNA) where: Base-Base interactions energy: -447.171 where: short stacking energy: -177.104 Base-Backbone interact. energy: -0.000 local terms energy: -165.383116 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -51.210 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: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -607.232407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.232407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.420506 (E_RNA) where: Base-Base interactions energy: -439.706 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.003 local terms energy: -167.711514 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -47.838 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: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -595.921330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.921330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.205495 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -170.544 Base-Backbone interact. energy: -0.001 local terms energy: -152.206331 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -606.476260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.476260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.632449 (E_RNA) where: Base-Base interactions energy: -446.274 where: short stacking energy: -172.427 Base-Backbone interact. energy: -0.289 local terms energy: -160.068976 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -36.732 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -578.699535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.699535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.490340 (E_RNA) where: Base-Base interactions energy: -435.526 where: short stacking energy: -167.407 Base-Backbone interact. energy: -0.588 local terms energy: -143.376091 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -18.668 tors. eta vs tors. theta energy: -48.400 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -582.369059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.369059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.915326 (E_RNA) where: Base-Base interactions energy: -427.637 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.001 local terms energy: -155.277685 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -571.053246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.053246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.155962 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.001 local terms energy: -152.353584 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -48.458 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: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -561.951390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.951390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.288497 (E_RNA) where: Base-Base interactions energy: -420.105 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.012 local terms energy: -142.171740 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -523.477903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.477903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.049754 (E_RNA) where: Base-Base interactions energy: -390.819 where: short stacking energy: -142.996 Base-Backbone interact. energy: 0.408 local terms energy: -133.639029 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -36.568 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -485.711104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.711104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.438855 (E_RNA) where: Base-Base interactions energy: -360.828 where: short stacking energy: -127.444 Base-Backbone interact. energy: -1.265 local terms energy: -126.470958 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 2.728 (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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -616.228836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.228836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.553156 (E_RNA) where: Base-Base interactions energy: -447.511 where: short stacking energy: -171.638 Base-Backbone interact. energy: -0.001 local terms energy: -169.041079 where: bonds (distance) C4'-P energy: -32.852 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -611.655938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.655938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.286061 (E_RNA) where: Base-Base interactions energy: -449.765 where: short stacking energy: -171.854 Base-Backbone interact. energy: -0.300 local terms energy: -162.221358 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -51.167 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: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -598.435186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.435186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.779724 (E_RNA) where: Base-Base interactions energy: -441.564 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.006 local terms energy: -157.209483 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -51.069 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: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -592.953915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.953915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.447320 (E_RNA) where: Base-Base interactions energy: -436.556 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.579 local terms energy: -156.682302 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -591.939812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083120 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.001 local terms energy: -156.515077 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -49.630 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: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -570.150653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.150653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.457266 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.044 local terms energy: -155.174317 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -49.851 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: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -574.760865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.760865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.130270 (E_RNA) where: Base-Base interactions energy: -430.656 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.002 local terms energy: -144.472017 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -48.538 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: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -571.538867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.538867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.768494 (E_RNA) where: Base-Base interactions energy: -421.704 where: short stacking energy: -156.271 Base-Backbone interact. energy: -0.002 local terms energy: -150.062123 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -47.700 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: 9, replica: 3 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -518.659242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.659242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.663698 (E_RNA) where: Base-Base interactions energy: -387.803 where: short stacking energy: -148.070 Base-Backbone interact. energy: 0.552 local terms energy: -132.412759 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -465.731577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.731577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.750703 (E_RNA) where: Base-Base interactions energy: -356.023 where: short stacking energy: -134.205 Base-Backbone interact. energy: -0.644 local terms energy: -113.041863 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -614.552460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.552460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.637390 (E_RNA) where: Base-Base interactions energy: -454.783 where: short stacking energy: -173.351 Base-Backbone interact. energy: 0.517 local terms energy: -160.371368 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -605.539512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.539512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.991017 (E_RNA) where: Base-Base interactions energy: -441.803 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.595 local terms energy: -163.592244 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -26.864 tors. eta vs tors. theta energy: -51.941 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -595.297107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.297107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.539489 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -164.208 Base-Backbone interact. energy: -0.013 local terms energy: -155.931657 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -49.402 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: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -594.243347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.243347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.492824 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.003 local terms energy: -168.155854 where: bonds (distance) C4'-P energy: -33.980 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.983 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -594.775721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.775721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.018839 (E_RNA) where: Base-Base interactions energy: -444.263 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.001 local terms energy: -150.754797 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -574.857007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.857007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.245037 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.005 local terms energy: -148.918534 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -573.153423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.153423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.593408 (E_RNA) where: Base-Base interactions energy: -426.311 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.280 local terms energy: -147.716296 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -46.169 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -566.702344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.702344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.732256 (E_RNA) where: Base-Base interactions energy: -425.412 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.018 local terms energy: -141.301740 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -499.477096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.477096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.422453 (E_RNA) where: Base-Base interactions energy: -379.890 where: short stacking energy: -139.114 Base-Backbone interact. energy: 3.129 local terms energy: -123.661101 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -492.207160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.207160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.092698 (E_RNA) where: Base-Base interactions energy: -366.963 where: short stacking energy: -133.741 Base-Backbone interact. energy: 2.511 local terms energy: -128.639824 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -608.720856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.720856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.031851 (E_RNA) where: Base-Base interactions energy: -444.308 where: short stacking energy: -172.124 Base-Backbone interact. energy: -0.531 local terms energy: -164.193344 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -49.111 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: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -606.969979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.969979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.413274 (E_RNA) where: Base-Base interactions energy: -453.580 where: short stacking energy: -175.888 Base-Backbone interact. energy: -0.041 local terms energy: -153.791731 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -50.336 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: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -594.442174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.442174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.788465 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.084 local terms energy: -158.954800 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -597.481268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.481268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.805427 (E_RNA) where: Base-Base interactions energy: -442.950 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.001 local terms energy: -154.855055 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -46.802 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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -582.239106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.239106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.524704 (E_RNA) where: Base-Base interactions energy: -430.002 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.001 local terms energy: -152.521946 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -50.229 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: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -584.590920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.590920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.630152 (E_RNA) where: Base-Base interactions energy: -436.175 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.042 local terms energy: -148.413398 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.303 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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -579.180386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.180386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.590661 (E_RNA) where: Base-Base interactions energy: -423.170 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.001 local terms energy: -156.511543 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -560.212853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.212853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.885734 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.001 local terms energy: -137.505076 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -47.985 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: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -495.234755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.234755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.162914 (E_RNA) where: Base-Base interactions energy: -371.523 where: short stacking energy: -133.720 Base-Backbone interact. energy: 0.796 local terms energy: -129.435472 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -37.778 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: 3 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -494.833642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.833642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.313963 (E_RNA) where: Base-Base interactions energy: -374.862 where: short stacking energy: -136.732 Base-Backbone interact. energy: -0.862 local terms energy: -119.589659 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -36.394 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: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -625.418867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.418867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.566411 (E_RNA) where: Base-Base interactions energy: -456.147 where: short stacking energy: -174.079 Base-Backbone interact. energy: -0.277 local terms energy: -170.900767 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -614.266714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.266714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.367274 (E_RNA) where: Base-Base interactions energy: -448.054 where: short stacking energy: -174.079 Base-Backbone interact. energy: -0.002 local terms energy: -166.311930 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -595.933970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.933970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.083427 (E_RNA) where: Base-Base interactions energy: -438.448 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.044 local terms energy: -157.591784 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -584.955918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.955918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.026387 (E_RNA) where: Base-Base interactions energy: -439.749 where: short stacking energy: -170.290 Base-Backbone interact. energy: -0.014 local terms energy: -145.263624 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -588.263709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.263709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.665028 (E_RNA) where: Base-Base interactions energy: -435.478 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.575 local terms energy: -152.623525 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -573.305412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.305412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.666317 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.265 local terms energy: -143.516471 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -49.116 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: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -578.591917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.591917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.148958 (E_RNA) where: Base-Base interactions energy: -416.205 where: short stacking energy: -155.522 Base-Backbone interact. energy: -0.280 local terms energy: -162.664321 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.204 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: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -576.792214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.792214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.895504 (E_RNA) where: Base-Base interactions energy: -426.463 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.002 local terms energy: -150.430392 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -50.129 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -512.733420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.733420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.150999 (E_RNA) where: Base-Base interactions energy: -394.958 where: short stacking energy: -141.468 Base-Backbone interact. energy: -1.576 local terms energy: -116.616742 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -36.955 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -482.248976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.248976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.637377 (E_RNA) where: Base-Base interactions energy: -374.483 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.865 local terms energy: -114.403983 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -627.582658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.582658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.824030 (E_RNA) where: Base-Base interactions energy: -460.053 where: short stacking energy: -176.433 Base-Backbone interact. energy: -0.001 local terms energy: -167.770685 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -51.219 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: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -609.122421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.122421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.212485 (E_RNA) where: Base-Base interactions energy: -443.080 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.001 local terms energy: -166.131630 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -51.019 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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -602.728847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.728847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.181671 (E_RNA) where: Base-Base interactions energy: -450.935 where: short stacking energy: -174.948 Base-Backbone interact. energy: -0.001 local terms energy: -152.245932 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -601.410290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.410290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.720964 (E_RNA) where: Base-Base interactions energy: -434.566 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.577 local terms energy: -166.577171 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -49.803 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: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -575.697094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.697094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.093522 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -163.398 Base-Backbone interact. energy: -0.058 local terms energy: -151.254952 where: bonds (distance) C4'-P energy: -26.986 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -576.968874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.968874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.148999 (E_RNA) where: Base-Base interactions energy: -433.414 where: short stacking energy: -163.161 Base-Backbone interact. energy: -0.001 local terms energy: -143.734602 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.746 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -563.568568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.568568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.889063 (E_RNA) where: Base-Base interactions energy: -420.710 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.059 local terms energy: -143.120242 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -47.674 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: 10 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -569.689327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.689327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.941109 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.003 local terms energy: -142.161075 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -520.445416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.445416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.939568 (E_RNA) where: Base-Base interactions energy: -390.364 where: short stacking energy: -138.991 Base-Backbone interact. energy: -1.860 local terms energy: -128.715644 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -37.385 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: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -493.493101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.493101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.079626 (E_RNA) where: Base-Base interactions energy: -375.234 where: short stacking energy: -137.715 Base-Backbone interact. energy: 2.411 local terms energy: -122.958451 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -614.076290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.076290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.284434 (E_RNA) where: Base-Base interactions energy: -449.300 where: short stacking energy: -174.852 Base-Backbone interact. energy: -0.003 local terms energy: -164.980796 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -50.818 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: 7 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -608.236580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.236580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.590730 (E_RNA) where: Base-Base interactions energy: -445.078 where: short stacking energy: -171.764 Base-Backbone interact. energy: -0.000 local terms energy: -163.733224 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -608.899162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.899162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.184939 (E_RNA) where: Base-Base interactions energy: -447.063 where: short stacking energy: -170.280 Base-Backbone interact. energy: -0.001 local terms energy: -162.286025 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -51.995 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -597.455999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.455999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.866100 (E_RNA) where: Base-Base interactions energy: -440.918 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.003 local terms energy: -156.944869 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -50.280 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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -583.348411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.348411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.177931 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.002 local terms energy: -149.279592 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -47.902 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: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -562.786146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.786146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.105710 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.132 local terms energy: -143.992309 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -575.232736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.232736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.509429 (E_RNA) where: Base-Base interactions energy: -424.565 where: short stacking energy: -167.917 Base-Backbone interact. energy: -0.166 local terms energy: -150.778021 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -46.640 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: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -552.163491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.163491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.066817 (E_RNA) where: Base-Base interactions energy: -417.296 where: short stacking energy: -163.855 Base-Backbone interact. energy: -1.069 local terms energy: -134.701222 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -47.094 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -503.916765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.916765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.566441 (E_RNA) where: Base-Base interactions energy: -381.776 where: short stacking energy: -136.442 Base-Backbone interact. energy: 1.031 local terms energy: -123.821124 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -38.497 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: 10, replica: 3 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -505.222228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.222228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.035061 (E_RNA) where: Base-Base interactions energy: -375.821 where: short stacking energy: -132.084 Base-Backbone interact. energy: -0.825 local terms energy: -129.389625 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -40.002 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: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -609.452404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.452404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.575203 (E_RNA) where: Base-Base interactions energy: -447.649 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.123 local terms energy: -161.803221 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -605.253140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.253140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.362379 (E_RNA) where: Base-Base interactions energy: -444.371 where: short stacking energy: -171.634 Base-Backbone interact. energy: -0.000 local terms energy: -160.991455 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.254 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: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -601.817961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.817961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.719195 (E_RNA) where: Base-Base interactions energy: -435.218 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.001 local terms energy: -167.500488 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -51.276 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -601.801895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.154662 (E_RNA) where: Base-Base interactions energy: -443.659 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.295 local terms energy: -158.200662 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -51.267 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: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -582.196841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.196841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.435691 (E_RNA) where: Base-Base interactions energy: -433.974 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.041 local terms energy: -148.419865 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -49.077 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -555.800782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.800782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624358 (E_RNA) where: Base-Base interactions energy: -413.809 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.527 local terms energy: -142.492377 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -559.395154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.395154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.940133 (E_RNA) where: Base-Base interactions energy: -413.294 where: short stacking energy: -158.976 Base-Backbone interact. energy: -0.020 local terms energy: -146.625416 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -47.914 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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -560.949864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.949864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.224618 (E_RNA) where: Base-Base interactions energy: -424.878 where: short stacking energy: -155.773 Base-Backbone interact. energy: -0.004 local terms energy: -136.343350 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -515.926079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.926079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.524982 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -146.881 Base-Backbone interact. energy: 3.791 local terms energy: -132.044076 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 3.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -490.702071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.702071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.258904 (E_RNA) where: Base-Base interactions energy: -364.682 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.231 local terms energy: -129.345888 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 3.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -620.742208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.742208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.992371 (E_RNA) where: Base-Base interactions energy: -452.097 where: short stacking energy: -173.065 Base-Backbone interact. energy: -0.000 local terms energy: -168.894787 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -48.353 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: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -610.107613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.107613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.308483 (E_RNA) where: Base-Base interactions energy: -456.706 where: short stacking energy: -175.133 Base-Backbone interact. energy: -0.164 local terms energy: -153.438774 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -52.325 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: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -602.392285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.392285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.865840 (E_RNA) where: Base-Base interactions energy: -432.221 where: short stacking energy: -164.521 Base-Backbone interact. energy: -0.009 local terms energy: -170.635810 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -598.368406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.368406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.882365 (E_RNA) where: Base-Base interactions energy: -443.811 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.124 local terms energy: -154.947313 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -48.882 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: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -588.733601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.733601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.885047 (E_RNA) where: Base-Base interactions energy: -443.594 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.001 local terms energy: -145.290266 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -566.682932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.682932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.183982 (E_RNA) where: Base-Base interactions energy: -417.174 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.197 local terms energy: -150.257784 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -567.225296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.225296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525877 (E_RNA) where: Base-Base interactions energy: -421.074 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.001 local terms energy: -146.450998 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -46.987 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: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -558.394298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.394298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.555247 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -155.689 Base-Backbone interact. energy: -0.002 local terms energy: -131.504347 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -508.482430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.482430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.746954 (E_RNA) where: Base-Base interactions energy: -373.612 where: short stacking energy: -137.625 Base-Backbone interact. energy: 0.239 local terms energy: -135.374691 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -513.089027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.089027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.947797 (E_RNA) where: Base-Base interactions energy: -379.812 where: short stacking energy: -139.551 Base-Backbone interact. energy: -1.175 local terms energy: -132.960048 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -39.891 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: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -615.046440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.046440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.132397 (E_RNA) where: Base-Base interactions energy: -460.375 where: short stacking energy: -177.310 Base-Backbone interact. energy: -0.284 local terms energy: -157.299926 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.826 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -613.610453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.610453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.001697 (E_RNA) where: Base-Base interactions energy: -441.023 where: short stacking energy: -167.457 Base-Backbone interact. energy: -0.001 local terms energy: -172.977892 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -51.581 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: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -604.502638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.502638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.089677 (E_RNA) where: Base-Base interactions energy: -449.640 where: short stacking energy: -177.115 Base-Backbone interact. energy: -0.001 local terms energy: -155.448808 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -46.957 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: 4, replica: 9 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -604.792068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.792068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.944112 (E_RNA) where: Base-Base interactions energy: -447.832 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.001 local terms energy: -157.110520 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -589.658364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.658364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.862660 (E_RNA) where: Base-Base interactions energy: -437.796 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.243 local terms energy: -151.824387 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -50.560 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -574.492948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.492948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.735663 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -160.922 Base-Backbone interact. energy: -0.001 local terms energy: -148.264849 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -48.132 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: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -568.564591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.564591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.738862 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.039 local terms energy: -135.340919 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -47.549 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: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -543.783035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.783035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.106160 (E_RNA) where: Base-Base interactions energy: -408.048 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.008 local terms energy: -136.050872 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -44.149 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -506.322390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.322390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.617923 (E_RNA) where: Base-Base interactions energy: -378.159 where: short stacking energy: -136.358 Base-Backbone interact. energy: 0.464 local terms energy: -130.923706 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -491.202372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.202372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.983103 (E_RNA) where: Base-Base interactions energy: -363.914 where: short stacking energy: -140.287 Base-Backbone interact. energy: 0.754 local terms energy: -129.823518 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -610.189485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.189485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.456797 (E_RNA) where: Base-Base interactions energy: -445.964 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.001 local terms energy: -164.492456 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -607.755631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.755631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.888797 (E_RNA) where: Base-Base interactions energy: -457.488 where: short stacking energy: -174.834 Base-Backbone interact. energy: -0.005 local terms energy: -151.282500 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -602.476205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.476205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.895769 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.003 local terms energy: -161.339004 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -52.151 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: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -594.079209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.079209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.349851 (E_RNA) where: Base-Base interactions energy: -429.727 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.041 local terms energy: -164.581161 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -50.699 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: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -584.200276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.200276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.282018 (E_RNA) where: Base-Base interactions energy: -427.024 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.042 local terms energy: -157.215846 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -572.257980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.257980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.644904 (E_RNA) where: Base-Base interactions energy: -423.583 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.001 local terms energy: -149.061164 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -572.763838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.763838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.953337 (E_RNA) where: Base-Base interactions energy: -431.790 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.294 local terms energy: -140.869764 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -48.193 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: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -553.068805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.068805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.728525 (E_RNA) where: Base-Base interactions energy: -404.522 where: short stacking energy: -149.749 Base-Backbone interact. energy: -0.159 local terms energy: -149.047531 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -46.373 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: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -498.927970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.927970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.034225 (E_RNA) where: Base-Base interactions energy: -375.161 where: short stacking energy: -133.491 Base-Backbone interact. energy: 0.182 local terms energy: -129.056091 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -40.589 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -490.998768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.998768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.611197 (E_RNA) where: Base-Base interactions energy: -368.763 where: short stacking energy: -126.349 Base-Backbone interact. energy: 2.073 local terms energy: -126.920677 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 2.612 (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: 175 Temperature: 0.900000 Total energy: -613.482864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.482864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.685213 (E_RNA) where: Base-Base interactions energy: -450.743 where: short stacking energy: -172.661 Base-Backbone interact. energy: -0.001 local terms energy: -162.941076 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -50.465 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: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -602.819551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.819551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.158722 (E_RNA) where: Base-Base interactions energy: -453.991 where: short stacking energy: -172.728 Base-Backbone interact. energy: -0.003 local terms energy: -149.165030 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -47.807 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: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -594.354756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.354756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.639610 (E_RNA) where: Base-Base interactions energy: -438.324 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.001 local terms energy: -156.314662 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.220 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: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -595.759985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.759985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.117264 (E_RNA) where: Base-Base interactions energy: -435.647 where: short stacking energy: -165.131 Base-Backbone interact. energy: -0.001 local terms energy: -160.468994 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.542 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: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -582.606867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.606867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.683717 (E_RNA) where: Base-Base interactions energy: -431.120 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.122 local terms energy: -151.441768 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -47.061 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: 175 Temperature: 1.150000 Total energy: -576.892924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.892924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.175234 (E_RNA) where: Base-Base interactions energy: -431.424 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.002 local terms energy: -145.749679 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -48.672 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -569.599010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.599010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.846838 (E_RNA) where: Base-Base interactions energy: -424.936 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.019 local terms energy: -144.890955 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -50.973 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: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -518.086742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.086742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.768875 (E_RNA) where: Base-Base interactions energy: -390.630 where: short stacking energy: -142.846 Base-Backbone interact. energy: 5.421 local terms energy: -134.560555 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -538.570341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.570341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.316128 (E_RNA) where: Base-Base interactions energy: -403.913 where: short stacking energy: -153.381 Base-Backbone interact. energy: -0.123 local terms energy: -135.280140 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -48.108 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: 10, replica: 3 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -486.716627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.716627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.048973 (E_RNA) where: Base-Base interactions energy: -354.814 where: short stacking energy: -126.056 Base-Backbone interact. energy: -1.224 local terms energy: -132.010053 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 1.332 (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: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -608.311203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.311203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.358104 (E_RNA) where: Base-Base interactions energy: -447.396 where: short stacking energy: -167.743 Base-Backbone interact. energy: -0.002 local terms energy: -160.960112 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -607.751932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.751932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.931863 (E_RNA) where: Base-Base interactions energy: -450.045 where: short stacking energy: -171.534 Base-Backbone interact. energy: -0.000 local terms energy: -157.886264 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -50.090 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -597.722975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.722975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.150608 (E_RNA) where: Base-Base interactions energy: -440.096 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.035 local terms energy: -158.019777 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -48.734 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: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -595.438614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.438614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.974709 (E_RNA) where: Base-Base interactions energy: -438.681 where: short stacking energy: -171.826 Base-Backbone interact. energy: -0.003 local terms energy: -157.290835 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.572 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: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -588.545627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.545627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.254428 (E_RNA) where: Base-Base interactions energy: -431.641 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.126 local terms energy: -157.487783 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -46.478 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: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -567.785531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.785531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.859440 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.001 local terms energy: -141.367958 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -576.570504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.570504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.794196 (E_RNA) where: Base-Base interactions energy: -432.159 where: short stacking energy: -159.532 Base-Backbone interact. energy: -0.116 local terms energy: -144.518891 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -515.875564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.875564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.030361 (E_RNA) where: Base-Base interactions energy: -384.878 where: short stacking energy: -144.953 Base-Backbone interact. energy: -0.882 local terms energy: -131.270564 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -40.824 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: 9, replica: 3 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -506.218646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.218646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.989804 (E_RNA) where: Base-Base interactions energy: -390.892 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.002 local terms energy: -118.096640 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -37.814 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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -554.089974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.089974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.720441 (E_RNA) where: Base-Base interactions energy: -414.682 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.212 local terms energy: -139.826047 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -47.576 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: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -619.744639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.744639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.907199 (E_RNA) where: Base-Base interactions energy: -449.748 where: short stacking energy: -173.811 Base-Backbone interact. energy: -0.473 local terms energy: -169.686878 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.869 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: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -608.396057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.396057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.702332 (E_RNA) where: Base-Base interactions energy: -442.646 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.001 local terms energy: -166.990487 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -597.553011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.553011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.666903 (E_RNA) where: Base-Base interactions energy: -444.116 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.240 local terms energy: -153.310730 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -589.335043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.335043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483197 (E_RNA) where: Base-Base interactions energy: -436.324 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.001 local terms energy: -153.157831 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -575.756076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.756076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.996608 (E_RNA) where: Base-Base interactions energy: -429.129 where: short stacking energy: -162.448 Base-Backbone interact. energy: -0.003 local terms energy: -148.041579 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -578.229705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.229705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.419012 (E_RNA) where: Base-Base interactions energy: -431.864 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.290 local terms energy: -148.183682 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -572.052222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.052222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.597156 (E_RNA) where: Base-Base interactions energy: -428.319 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.001 local terms energy: -144.276929 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -47.461 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: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -535.844570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.844570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.160538 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -145.274 Base-Backbone interact. energy: -0.756 local terms energy: -135.010081 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -510.284587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.284587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.619421 (E_RNA) where: Base-Base interactions energy: -386.237 where: short stacking energy: -142.286 Base-Backbone interact. energy: 3.441 local terms energy: -130.824229 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -557.427151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.839968 (E_RNA) where: Base-Base interactions energy: -420.520 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.360 local terms energy: -137.574356 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -606.278525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.278525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.622686 (E_RNA) where: Base-Base interactions energy: -446.666 where: short stacking energy: -173.079 Base-Backbone interact. energy: -0.001 local terms energy: -159.955247 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -47.861 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: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -616.518929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.518929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.878184 (E_RNA) where: Base-Base interactions energy: -450.793 where: short stacking energy: -170.537 Base-Backbone interact. energy: -0.158 local terms energy: -165.926451 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -27.243 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -598.551700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.551700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.848660 (E_RNA) where: Base-Base interactions energy: -446.584 where: short stacking energy: -176.986 Base-Backbone interact. energy: -0.003 local terms energy: -152.261344 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -47.559 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: 178 Temperature: 1.050000 Total energy: -594.382375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.382375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658015 (E_RNA) where: Base-Base interactions energy: -449.409 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.004 local terms energy: -145.244357 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -48.889 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: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -577.579190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.895191 (E_RNA) where: Base-Base interactions energy: -426.109 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.001 local terms energy: -151.910251 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -586.790535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.790535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.229563 (E_RNA) where: Base-Base interactions energy: -434.896 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.002 local terms energy: -152.331554 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -48.733 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: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -580.883117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.883117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.660860 (E_RNA) where: Base-Base interactions energy: -426.574 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.123 local terms energy: -154.963302 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -25.873 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -47.798 Dist. restrs. and SS energy: 0.778 (S_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: 178 Temperature: 1.250000 Total energy: -517.633578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.633578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.843631 (E_RNA) where: Base-Base interactions energy: -393.018 where: short stacking energy: -146.225 Base-Backbone interact. energy: -1.068 local terms energy: -124.757541 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -37.844 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -577.628776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.628776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.140616 (E_RNA) where: Base-Base interactions energy: -434.144 where: short stacking energy: -162.069 Base-Backbone interact. energy: -0.286 local terms energy: -143.710801 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -505.355195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.355195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.058358 (E_RNA) where: Base-Base interactions energy: -380.537 where: short stacking energy: -141.762 Base-Backbone interact. energy: 1.643 local terms energy: -129.164143 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -41.792 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: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -617.890533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.890533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.976026 (E_RNA) where: Base-Base interactions energy: -450.489 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.239 local terms energy: -167.247682 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -607.317816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.317816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.528722 (E_RNA) where: Base-Base interactions energy: -445.277 where: short stacking energy: -169.623 Base-Backbone interact. energy: -0.239 local terms energy: -162.013130 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -50.686 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: 179 Temperature: 1.000000 Total energy: -603.194557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.194557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.660499 (E_RNA) where: Base-Base interactions energy: -449.045 where: short stacking energy: -175.037 Base-Backbone interact. energy: -0.290 local terms energy: -154.325211 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -586.631617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.631617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.820348 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -169.284 Base-Backbone interact. energy: -0.126 local terms energy: -145.365920 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -594.376575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.376575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.704944 (E_RNA) where: Base-Base interactions energy: -442.945 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.001 local terms energy: -151.759520 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -48.063 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: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -582.560474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.560474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.111481 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -164.518 Base-Backbone interact. energy: -0.002 local terms energy: -155.046985 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -566.094954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339192 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -159.188 Base-Backbone interact. energy: -0.003 local terms energy: -146.777107 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -46.867 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: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -562.394556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.394556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.207334 (E_RNA) where: Base-Base interactions energy: -407.706 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.005 local terms energy: -155.496658 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -49.207 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: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -498.928117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.928117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.108808 (E_RNA) where: Base-Base interactions energy: -366.800 where: short stacking energy: -127.322 Base-Backbone interact. energy: -2.623 local terms energy: -131.685816 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -37.433 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: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -507.281562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.281562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.571989 (E_RNA) where: Base-Base interactions energy: -380.817 where: short stacking energy: -139.463 Base-Backbone interact. energy: -1.237 local terms energy: -131.518689 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -618.386007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.386007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.451820 (E_RNA) where: Base-Base interactions energy: -455.625 where: short stacking energy: -172.238 Base-Backbone interact. energy: -0.002 local terms energy: -162.824981 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -608.334567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.334567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.451889 (E_RNA) where: Base-Base interactions energy: -443.940 where: short stacking energy: -168.714 Base-Backbone interact. energy: -0.369 local terms energy: -164.142528 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -602.686972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.686972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.740976 (E_RNA) where: Base-Base interactions energy: -446.697 where: short stacking energy: -173.017 Base-Backbone interact. energy: -0.240 local terms energy: -155.804271 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -597.230944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.230944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.269079 (E_RNA) where: Base-Base interactions energy: -440.524 where: short stacking energy: -168.945 Base-Backbone interact. energy: -0.009 local terms energy: -159.029201 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -32.254 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -586.807282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.807282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.193294 (E_RNA) where: Base-Base interactions energy: -436.603 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.987 local terms energy: -150.611720 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -585.265582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.955355 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -162.707 Base-Backbone interact. energy: -0.049 local terms energy: -157.632427 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -572.963241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.963241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.556150 (E_RNA) where: Base-Base interactions energy: -428.688 where: short stacking energy: -165.729 Base-Backbone interact. energy: -0.007 local terms energy: -144.861519 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -48.446 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: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -570.226102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.226102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.853670 (E_RNA) where: Base-Base interactions energy: -433.709 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.049 local terms energy: -137.095740 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -51.509 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: 180 Temperature: 1.300000 Total energy: -494.651917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.651917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.224103 (E_RNA) where: Base-Base interactions energy: -374.393 where: short stacking energy: -143.020 Base-Backbone interact. energy: 0.601 local terms energy: -121.432028 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -39.523 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: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -472.062477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.062477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.001423 (E_RNA) where: Base-Base interactions energy: -359.218 where: short stacking energy: -133.300 Base-Backbone interact. energy: 1.134 local terms energy: -117.917116 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 3.939 (S_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: 181 Temperature: 0.900000 Total energy: -614.143578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.143578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.372945 (E_RNA) where: Base-Base interactions energy: -447.554 where: short stacking energy: -170.542 Base-Backbone interact. energy: -0.281 local terms energy: -166.538655 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -51.828 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: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -597.100157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.100157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.341898 (E_RNA) where: Base-Base interactions energy: -437.635 where: short stacking energy: -170.420 Base-Backbone interact. energy: -0.001 local terms energy: -159.705488 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -50.346 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -607.455486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.455486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.521974 (E_RNA) where: Base-Base interactions energy: -440.861 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.041 local terms energy: -166.619370 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.128 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: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -596.908311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.908311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.241928 (E_RNA) where: Base-Base interactions energy: -434.174 where: short stacking energy: -168.150 Base-Backbone interact. energy: -0.002 local terms energy: -163.066353 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.362 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -591.575681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.575681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.976001 (E_RNA) where: Base-Base interactions energy: -429.646 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.002 local terms energy: -162.328154 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -582.725485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.725485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.016351 (E_RNA) where: Base-Base interactions energy: -428.819 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.013 local terms energy: -154.183667 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -49.811 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: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -568.788073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.788073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.166598 (E_RNA) where: Base-Base interactions energy: -424.359 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.001 local terms energy: -145.286156 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -567.455961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.455961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.905369 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.290 local terms energy: -141.339735 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -505.114230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.114230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.964568 (E_RNA) where: Base-Base interactions energy: -379.673 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.770 local terms energy: -125.522243 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -36.475 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: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -485.738223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.738223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.414549 (E_RNA) where: Base-Base interactions energy: -378.911 where: short stacking energy: -140.937 Base-Backbone interact. energy: -0.443 local terms energy: -109.060815 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -613.370891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.370891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.540065 (E_RNA) where: Base-Base interactions energy: -444.163 where: short stacking energy: -170.019 Base-Backbone interact. energy: -0.000 local terms energy: -169.376130 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -27.734 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -602.235471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.235471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.450506 (E_RNA) where: Base-Base interactions energy: -447.226 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.477 local terms energy: -154.747752 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -51.094 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -604.704682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.704682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.788487 (E_RNA) where: Base-Base interactions energy: -440.778 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.001 local terms energy: -164.009669 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -48.766 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: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -593.143216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.143216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.328241 (E_RNA) where: Base-Base interactions energy: -434.889 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.813 local terms energy: -157.700067 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -591.031764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.031764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.162893 (E_RNA) where: Base-Base interactions energy: -436.060 where: short stacking energy: -165.884 Base-Backbone interact. energy: -0.004 local terms energy: -155.099165 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -51.732 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -581.267968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.267968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.739327 (E_RNA) where: Base-Base interactions energy: -428.383 where: short stacking energy: -167.394 Base-Backbone interact. energy: -0.001 local terms energy: -153.587820 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -570.509917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.509917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.002415 (E_RNA) where: Base-Base interactions energy: -423.567 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.004 local terms energy: -148.253205 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -558.712029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.712029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831337 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -157.399 Base-Backbone interact. energy: -0.062 local terms energy: -137.248144 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -492.458557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.458557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.139616 (E_RNA) where: Base-Base interactions energy: -373.819 where: short stacking energy: -131.726 Base-Backbone interact. energy: -0.074 local terms energy: -122.247185 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 3.681 (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: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -508.509872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.509872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.040169 (E_RNA) where: Base-Base interactions energy: -386.703 where: short stacking energy: -137.923 Base-Backbone interact. energy: 2.340 local terms energy: -127.676625 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -38.570 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -619.638748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.638748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.901794 (E_RNA) where: Base-Base interactions energy: -449.496 where: short stacking energy: -173.693 Base-Backbone interact. energy: -0.000 local terms energy: -170.405694 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.139 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: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -611.399685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.399685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.779591 (E_RNA) where: Base-Base interactions energy: -452.329 where: short stacking energy: -178.350 Base-Backbone interact. energy: -0.002 local terms energy: -159.448848 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -50.998 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: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -594.521607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.521607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.845288 (E_RNA) where: Base-Base interactions energy: -446.737 where: short stacking energy: -171.632 Base-Backbone interact. energy: -0.001 local terms energy: -148.471043 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -593.519653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.519653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.628468 (E_RNA) where: Base-Base interactions energy: -442.330 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.002 local terms energy: -151.296475 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -587.148154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.148154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.385656 (E_RNA) where: Base-Base interactions energy: -434.676 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.216 local terms energy: -152.492942 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -48.298 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: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -580.492132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.492132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.998882 (E_RNA) where: Base-Base interactions energy: -430.056 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.001 local terms energy: -151.193892 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -573.443165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.443165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.825443 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.402 local terms energy: -151.571454 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -505.176613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.176613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.883211 (E_RNA) where: Base-Base interactions energy: -363.133 where: short stacking energy: -134.407 Base-Backbone interact. energy: -0.392 local terms energy: -143.358069 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 1.707 (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: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -552.790368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.790368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.098485 (E_RNA) where: Base-Base interactions energy: -402.894 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.285 local terms energy: -149.919514 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -48.432 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: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -516.571158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.571158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.811330 (E_RNA) where: Base-Base interactions energy: -385.575 where: short stacking energy: -140.126 Base-Backbone interact. energy: 2.075 local terms energy: -137.311440 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -619.043236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.043236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.402837 (E_RNA) where: Base-Base interactions energy: -453.423 where: short stacking energy: -176.511 Base-Backbone interact. energy: -0.280 local terms energy: -165.699672 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -51.496 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: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -603.772040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.772040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.109474 (E_RNA) where: Base-Base interactions energy: -443.932 where: short stacking energy: -173.830 Base-Backbone interact. energy: -0.006 local terms energy: -160.171421 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -34.679 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -50.729 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: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -605.247992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.247992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.581879 (E_RNA) where: Base-Base interactions energy: -446.882 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.001 local terms energy: -158.699317 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -602.185661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.185661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.377925 (E_RNA) where: Base-Base interactions energy: -437.315 where: short stacking energy: -168.753 Base-Backbone interact. energy: -0.169 local terms energy: -165.365954 where: bonds (distance) C4'-P energy: -32.780 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -587.204827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.204827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.551458 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.123 local terms energy: -153.217694 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -588.566990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.566990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.628128 (E_RNA) where: Base-Base interactions energy: -439.504 where: short stacking energy: -169.046 Base-Backbone interact. energy: -0.499 local terms energy: -148.624478 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -589.271689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.271689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.569498 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.001 local terms energy: -154.222268 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -28.484 tors. eta vs tors. theta energy: -48.818 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: 8, replica: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -527.289887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.289887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.776109 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -138.568 Base-Backbone interact. energy: 0.071 local terms energy: -139.295398 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -38.402 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: 184 Temperature: 1.300000 Total energy: -501.135605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.135605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.931942 (E_RNA) where: Base-Base interactions energy: -375.755 where: short stacking energy: -132.970 Base-Backbone interact. energy: -0.716 local terms energy: -125.460420 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -553.342596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.342596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.915782 (E_RNA) where: Base-Base interactions energy: -419.925 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.004 local terms energy: -133.986574 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -614.909857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.909857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.061498 (E_RNA) where: Base-Base interactions energy: -450.620 where: short stacking energy: -174.090 Base-Backbone interact. energy: -0.321 local terms energy: -164.120586 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -51.049 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: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -606.695701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.695701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.823847 (E_RNA) where: Base-Base interactions energy: -452.428 where: short stacking energy: -175.119 Base-Backbone interact. energy: -0.281 local terms energy: -154.114624 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.578 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: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -594.516365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.516365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.806224 (E_RNA) where: Base-Base interactions energy: -435.852 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.004 local terms energy: -158.950859 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -48.445 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: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -594.526863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.526863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.728849 (E_RNA) where: Base-Base interactions energy: -438.556 where: short stacking energy: -166.632 Base-Backbone interact. energy: -0.019 local terms energy: -156.154690 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -592.307069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.307069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.524942 (E_RNA) where: Base-Base interactions energy: -438.171 where: short stacking energy: -165.126 Base-Backbone interact. energy: -0.001 local terms energy: -154.352886 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -48.781 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: 185 Temperature: 1.150000 Total energy: -583.564662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.564662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.686041 (E_RNA) where: Base-Base interactions energy: -429.362 where: short stacking energy: -162.063 Base-Backbone interact. energy: -0.002 local terms energy: -154.322057 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -579.372070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.372070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.687596 (E_RNA) where: Base-Base interactions energy: -425.014 where: short stacking energy: -162.818 Base-Backbone interact. energy: -0.004 local terms energy: -154.669625 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -49.967 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -520.204440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.204440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.047392 (E_RNA) where: Base-Base interactions energy: -385.719 where: short stacking energy: -143.130 Base-Backbone interact. energy: 0.067 local terms energy: -135.395541 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -42.234 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: 3 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -506.038200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.038200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.915883 (E_RNA) where: Base-Base interactions energy: -371.043 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.062 local terms energy: -135.810348 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -38.124 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -554.135743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.135743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.544045 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.003 local terms energy: -137.647365 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -614.720021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.720021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.965685 (E_RNA) where: Base-Base interactions energy: -444.333 where: short stacking energy: -170.998 Base-Backbone interact. energy: -0.000 local terms energy: -170.632734 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -49.456 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -616.938564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.938564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.116885 (E_RNA) where: Base-Base interactions energy: -453.588 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.042 local terms energy: -163.486810 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -52.248 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: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -600.331269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.331269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.666092 (E_RNA) where: Base-Base interactions energy: -446.456 where: short stacking energy: -174.616 Base-Backbone interact. energy: -0.002 local terms energy: -154.207531 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -51.340 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: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -601.156804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.156804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.167434 (E_RNA) where: Base-Base interactions energy: -444.668 where: short stacking energy: -168.594 Base-Backbone interact. energy: -0.589 local terms energy: -155.910512 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -588.699192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.699192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072410 (E_RNA) where: Base-Base interactions energy: -436.415 where: short stacking energy: -168.631 Base-Backbone interact. energy: -0.592 local terms energy: -152.065693 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -49.038 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: 186 Temperature: 1.150000 Total energy: -572.649999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.867378 (E_RNA) where: Base-Base interactions energy: -431.504 where: short stacking energy: -164.893 Base-Backbone interact. energy: -0.003 local terms energy: -141.361215 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -580.390157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.390157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.677700 (E_RNA) where: Base-Base interactions energy: -431.715 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.580 local terms energy: -148.382752 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -526.340723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.340723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.140099 (E_RNA) where: Base-Base interactions energy: -395.126 where: short stacking energy: -145.073 Base-Backbone interact. energy: -0.284 local terms energy: -131.730223 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -37.366 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: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -555.708900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.708900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.396756 (E_RNA) where: Base-Base interactions energy: -432.060 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.002 local terms energy: -124.335528 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -48.662 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: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -478.949848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.949848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.903275 (E_RNA) where: Base-Base interactions energy: -370.552 where: short stacking energy: -135.748 Base-Backbone interact. energy: 0.492 local terms energy: -113.843626 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 4.953 (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: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -616.961311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.961311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.069280 (E_RNA) where: Base-Base interactions energy: -453.009 where: short stacking energy: -173.813 Base-Backbone interact. energy: -0.122 local terms energy: -164.465591 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -50.436 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -610.735737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.735737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.821820 (E_RNA) where: Base-Base interactions energy: -447.390 where: short stacking energy: -174.050 Base-Backbone interact. energy: -0.006 local terms energy: -163.426176 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -593.120659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.120659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.493881 (E_RNA) where: Base-Base interactions energy: -431.771 where: short stacking energy: -163.185 Base-Backbone interact. energy: -0.001 local terms energy: -161.721830 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -47.651 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: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -593.421898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.421898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.580670 (E_RNA) where: Base-Base interactions energy: -437.713 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.212 local terms energy: -155.655863 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -596.113590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.113590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.337375 (E_RNA) where: Base-Base interactions energy: -445.567 where: short stacking energy: -172.739 Base-Backbone interact. energy: -0.001 local terms energy: -151.712416 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -585.523819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.523819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.927569 (E_RNA) where: Base-Base interactions energy: -433.802 where: short stacking energy: -161.049 Base-Backbone interact. energy: -0.003 local terms energy: -152.122394 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -49.339 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: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -573.284474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.284474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.460472 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.575 local terms energy: -143.593091 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -557.524457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.524457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.925305 (E_RNA) where: Base-Base interactions energy: -416.583 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.009 local terms energy: -141.333054 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -46.574 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: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -503.060467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.060467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.447085 (E_RNA) where: Base-Base interactions energy: -380.409 where: short stacking energy: -132.868 Base-Backbone interact. energy: 0.476 local terms energy: -123.514030 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -470.922881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.922881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.116853 (E_RNA) where: Base-Base interactions energy: -350.641 where: short stacking energy: -130.538 Base-Backbone interact. energy: 0.100 local terms energy: -121.575612 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -37.072 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: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -613.905377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.905377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.974853 (E_RNA) where: Base-Base interactions energy: -442.458 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.001 local terms energy: -171.916896 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -613.132061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.132061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.308933 (E_RNA) where: Base-Base interactions energy: -451.678 where: short stacking energy: -174.359 Base-Backbone interact. energy: -0.167 local terms energy: -161.463896 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -49.927 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -595.163755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.163755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.523651 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -166.263 Base-Backbone interact. energy: -0.002 local terms energy: -165.637139 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -51.141 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: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -589.463444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.463444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.950622 (E_RNA) where: Base-Base interactions energy: -437.371 where: short stacking energy: -168.832 Base-Backbone interact. energy: -0.004 local terms energy: -152.576522 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.202 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: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -588.960563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.960563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.298211 (E_RNA) where: Base-Base interactions energy: -435.295 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.001 local terms energy: -154.002340 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -588.273172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.273172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.575423 (E_RNA) where: Base-Base interactions energy: -432.320 where: short stacking energy: -169.570 Base-Backbone interact. energy: -0.005 local terms energy: -156.250469 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -51.225 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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -566.025444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.408073 (E_RNA) where: Base-Base interactions energy: -417.601 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.007 local terms energy: -148.800571 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -569.622034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.622034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.911616 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.020 local terms energy: -150.121745 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -505.891445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.891445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.120021 (E_RNA) where: Base-Base interactions energy: -381.206 where: short stacking energy: -132.369 Base-Backbone interact. energy: 1.206 local terms energy: -126.120961 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -508.542043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.542043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.877217 (E_RNA) where: Base-Base interactions energy: -392.039 where: short stacking energy: -138.867 Base-Backbone interact. energy: 3.300 local terms energy: -120.138801 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -615.363499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.363499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.471001 (E_RNA) where: Base-Base interactions energy: -444.951 where: short stacking energy: -165.941 Base-Backbone interact. energy: -0.000 local terms energy: -170.519568 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -607.905024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.905024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.094464 (E_RNA) where: Base-Base interactions energy: -451.022 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.002 local terms energy: -157.069674 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -48.803 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: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -599.579817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.579817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.947373 (E_RNA) where: Base-Base interactions energy: -439.509 where: short stacking energy: -167.606 Base-Backbone interact. energy: -0.003 local terms energy: -160.435920 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -49.031 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: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -600.240304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.240304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.428786 (E_RNA) where: Base-Base interactions energy: -438.116 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.006 local terms energy: -162.306983 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -50.327 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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -590.081445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.081445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.517842 (E_RNA) where: Base-Base interactions energy: -434.880 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.240 local terms energy: -155.397850 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -48.827 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: 189 Temperature: 1.150000 Total energy: -588.724708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.724708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.997237 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -174.174 Base-Backbone interact. energy: -0.010 local terms energy: -149.201946 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -49.908 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: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -567.283587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.283587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.484530 (E_RNA) where: Base-Base interactions energy: -427.929 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.007 local terms energy: -139.672234 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.201 (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: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -567.602250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.602250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.202868 (E_RNA) where: Base-Base interactions energy: -421.391 where: short stacking energy: -161.332 Base-Backbone interact. energy: -0.796 local terms energy: -146.015568 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -49.578 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: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -486.103067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.103067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.137967 (E_RNA) where: Base-Base interactions energy: -360.817 where: short stacking energy: -134.804 Base-Backbone interact. energy: 0.387 local terms energy: -126.708342 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -38.463 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: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -506.637172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.637172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.843872 (E_RNA) where: Base-Base interactions energy: -381.959 where: short stacking energy: -146.393 Base-Backbone interact. energy: -0.599 local terms energy: -125.286129 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -38.589 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: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -613.070474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.070474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.452036 (E_RNA) where: Base-Base interactions energy: -444.910 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.000 local terms energy: -168.597718 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -610.385528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.385528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.543452 (E_RNA) where: Base-Base interactions energy: -452.256 where: short stacking energy: -169.820 Base-Backbone interact. energy: -0.001 local terms energy: -158.286129 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -50.350 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: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -601.358406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.358406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.722991 (E_RNA) where: Base-Base interactions energy: -439.582 where: short stacking energy: -166.732 Base-Backbone interact. energy: -0.004 local terms energy: -162.137042 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -50.272 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: 190 Temperature: 1.050000 Total energy: -589.286170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.648264 (E_RNA) where: Base-Base interactions energy: -437.780 where: short stacking energy: -168.212 Base-Backbone interact. energy: -0.041 local terms energy: -151.826782 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -48.113 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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -589.868559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.868559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.011956 (E_RNA) where: Base-Base interactions energy: -437.451 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.002 local terms energy: -152.559717 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -48.966 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: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -573.703285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.703285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.051974 (E_RNA) where: Base-Base interactions energy: -428.284 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.130 local terms energy: -145.638322 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -48.646 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: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -575.681355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.111134 (E_RNA) where: Base-Base interactions energy: -428.865 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.007 local terms energy: -147.239470 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -49.037 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -564.781420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.781420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.293667 (E_RNA) where: Base-Base interactions energy: -428.764 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.003 local terms energy: -140.879921 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -523.419986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.419986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.233128 (E_RNA) where: Base-Base interactions energy: -392.432 where: short stacking energy: -145.238 Base-Backbone interact. energy: 1.502 local terms energy: -134.303383 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 1.813 (S_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: 190 Temperature: 1.350000 Total energy: -482.438429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.438429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.939505 (E_RNA) where: Base-Base interactions energy: -361.606 where: short stacking energy: -138.914 Base-Backbone interact. energy: 0.880 local terms energy: -123.213387 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -611.358204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.358204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.460349 (E_RNA) where: Base-Base interactions energy: -447.174 where: short stacking energy: -168.484 Base-Backbone interact. energy: -0.004 local terms energy: -164.282287 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -609.358105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.358105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.776236 (E_RNA) where: Base-Base interactions energy: -442.253 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.289 local terms energy: -167.596651 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -27.349 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -596.715868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.715868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.071070 (E_RNA) where: Base-Base interactions energy: -441.525 where: short stacking energy: -173.535 Base-Backbone interact. energy: -0.006 local terms energy: -155.539887 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.292 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: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -598.875216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.875216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.060094 (E_RNA) where: Base-Base interactions energy: -439.133 where: short stacking energy: -171.607 Base-Backbone interact. energy: -0.002 local terms energy: -159.925453 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -50.444 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: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -601.161284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.161284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.496538 (E_RNA) where: Base-Base interactions energy: -449.146 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.001 local terms energy: -152.349785 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -583.007438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.324432 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.004 local terms energy: -151.285798 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -50.521 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: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -581.757119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.757119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.280220 (E_RNA) where: Base-Base interactions energy: -424.118 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.247 local terms energy: -157.915309 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -50.828 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: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -560.152071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.152071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.524569 (E_RNA) where: Base-Base interactions energy: -422.288 where: short stacking energy: -158.350 Base-Backbone interact. energy: 1.231 local terms energy: -139.467215 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -45.692 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -506.559802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.559802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.166341 (E_RNA) where: Base-Base interactions energy: -371.998 where: short stacking energy: -128.787 Base-Backbone interact. energy: -0.053 local terms energy: -135.114898 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -445.883809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.883809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.632315 (E_RNA) where: Base-Base interactions energy: -340.753 where: short stacking energy: -121.981 Base-Backbone interact. energy: -0.336 local terms energy: -108.563377 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -616.483020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.483020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.693221 (E_RNA) where: Base-Base interactions energy: -453.065 where: short stacking energy: -173.520 Base-Backbone interact. energy: -0.212 local terms energy: -163.416379 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -47.254 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: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -612.155364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.155364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.355161 (E_RNA) where: Base-Base interactions energy: -450.022 where: short stacking energy: -174.662 Base-Backbone interact. energy: -0.399 local terms energy: -162.776813 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -598.100857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.100857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.302198 (E_RNA) where: Base-Base interactions energy: -443.940 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.001 local terms energy: -154.361157 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.745 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: 192 Temperature: 1.050000 Total energy: -593.629130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.629130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094333 (E_RNA) where: Base-Base interactions energy: -442.846 where: short stacking energy: -174.481 Base-Backbone interact. energy: -0.058 local terms energy: -151.190247 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -51.493 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: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -587.124107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.124107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.419059 (E_RNA) where: Base-Base interactions energy: -437.536 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.000 local terms energy: -149.882706 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -48.922 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: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -591.877151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.877151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.087214 (E_RNA) where: Base-Base interactions energy: -442.273 where: short stacking energy: -169.517 Base-Backbone interact. energy: -0.001 local terms energy: -149.813114 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -578.843558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.843558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.030396 (E_RNA) where: Base-Base interactions energy: -428.189 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.001 local terms energy: -150.839774 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -576.743003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.743003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.893773 (E_RNA) where: Base-Base interactions energy: -423.787 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.000 local terms energy: -153.106380 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -522.188526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.188526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.559957 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -140.599 Base-Backbone interact. energy: 5.636 local terms energy: -132.811758 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -476.635231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.635231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.720080 (E_RNA) where: Base-Base interactions energy: -360.856 where: short stacking energy: -131.481 Base-Backbone interact. energy: 3.107 local terms energy: -121.031945 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -620.420714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.420714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.597526 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -176.296 Base-Backbone interact. energy: -0.166 local terms energy: -168.866348 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.036 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: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -608.235506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.235506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.687833 (E_RNA) where: Base-Base interactions energy: -448.773 where: short stacking energy: -175.245 Base-Backbone interact. energy: -0.000 local terms energy: -159.914631 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -50.255 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: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -605.568493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.568493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.871214 (E_RNA) where: Base-Base interactions energy: -447.841 where: short stacking energy: -173.229 Base-Backbone interact. energy: -0.003 local terms energy: -158.027346 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.397 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: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -602.884337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.884337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.014429 (E_RNA) where: Base-Base interactions energy: -444.984 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.002 local terms energy: -158.028264 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -586.578553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.578553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749790 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -166.839 Base-Backbone interact. energy: -0.045 local terms energy: -156.244511 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.899 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -589.189390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.189390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.671921 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.003 local terms energy: -156.761619 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -575.228375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.228375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.916840 (E_RNA) where: Base-Base interactions energy: -430.719 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.005 local terms energy: -145.192435 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.514 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -569.598781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.598781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.042962 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.213 local terms energy: -145.392794 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -497.271017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.271017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.048925 (E_RNA) where: Base-Base interactions energy: -383.713 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.031 local terms energy: -116.305346 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 2.778 (S_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: 193 Temperature: 1.350000 Total energy: -474.561946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.561946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.535439 (E_RNA) where: Base-Base interactions energy: -359.767 where: short stacking energy: -124.943 Base-Backbone interact. energy: -0.096 local terms energy: -115.672313 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -618.734662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.734662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.904836 (E_RNA) where: Base-Base interactions energy: -452.457 where: short stacking energy: -173.200 Base-Backbone interact. energy: -0.002 local terms energy: -166.446522 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.829 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: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -609.678005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.678005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.949569 (E_RNA) where: Base-Base interactions energy: -446.349 where: short stacking energy: -171.780 Base-Backbone interact. energy: -0.123 local terms energy: -163.477988 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -50.250 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: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -599.994992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.994992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.205945 (E_RNA) where: Base-Base interactions energy: -437.402 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.002 local terms energy: -162.802273 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -599.759627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.759627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.933860 (E_RNA) where: Base-Base interactions energy: -438.828 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.001 local terms energy: -161.105463 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -51.069 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: 194 Temperature: 1.100000 Total energy: -587.493131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.493131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.623229 (E_RNA) where: Base-Base interactions energy: -436.092 where: short stacking energy: -167.170 Base-Backbone interact. energy: -0.012 local terms energy: -151.519929 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -596.005068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.005068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.204657 (E_RNA) where: Base-Base interactions energy: -441.930 where: short stacking energy: -166.010 Base-Backbone interact. energy: -0.280 local terms energy: -154.759406 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -570.300947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.300947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.092476 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.044 local terms energy: -149.383433 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -550.943744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.943744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.340694 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -154.475 Base-Backbone interact. energy: -0.003 local terms energy: -142.306785 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -512.196357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.196357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.372077 (E_RNA) where: Base-Base interactions energy: -384.363 where: short stacking energy: -145.788 Base-Backbone interact. energy: 1.168 local terms energy: -132.177183 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 3.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -496.646581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.646581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.151881 (E_RNA) where: Base-Base interactions energy: -374.929 where: short stacking energy: -135.334 Base-Backbone interact. energy: 0.188 local terms energy: -126.410920 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -608.666062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.666062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.970080 (E_RNA) where: Base-Base interactions energy: -446.151 where: short stacking energy: -174.526 Base-Backbone interact. energy: -0.241 local terms energy: -162.578786 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -46.675 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: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -607.452074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.452074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.612271 (E_RNA) where: Base-Base interactions energy: -441.860 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.003 local terms energy: -166.725278 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -607.691277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.691277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.210479 (E_RNA) where: Base-Base interactions energy: -440.357 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.239 local terms energy: -167.614921 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -49.721 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: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -595.192160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.192160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.474464 (E_RNA) where: Base-Base interactions energy: -436.605 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.002 local terms energy: -158.867423 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.489 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -601.661919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.661919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.849584 (E_RNA) where: Base-Base interactions energy: -441.718 where: short stacking energy: -170.541 Base-Backbone interact. energy: -0.004 local terms energy: -160.127707 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -51.335 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: 195 Temperature: 1.150000 Total energy: -588.040378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.040378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146000 (E_RNA) where: Base-Base interactions energy: -438.975 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.004 local terms energy: -149.166692 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -576.607752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.607752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.939313 (E_RNA) where: Base-Base interactions energy: -421.626 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.006 local terms energy: -156.117473 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -568.334822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.334822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.802380 (E_RNA) where: Base-Base interactions energy: -419.868 where: short stacking energy: -159.878 Base-Backbone interact. energy: -0.019 local terms energy: -150.812059 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -508.029812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.029812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.585155 (E_RNA) where: Base-Base interactions energy: -386.260 where: short stacking energy: -141.287 Base-Backbone interact. energy: -0.253 local terms energy: -122.071864 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -472.125105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.125105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.664611 (E_RNA) where: Base-Base interactions energy: -358.440 where: short stacking energy: -133.662 Base-Backbone interact. energy: -0.282 local terms energy: -115.973230 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -630.275023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.275023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.422849 (E_RNA) where: Base-Base interactions energy: -449.891 where: short stacking energy: -168.616 Base-Backbone interact. energy: -0.001 local terms energy: -180.649965 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -52.723 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -615.229459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.229459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.324261 (E_RNA) where: Base-Base interactions energy: -458.030 where: short stacking energy: -176.954 Base-Backbone interact. energy: -0.001 local terms energy: -157.292688 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -51.449 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -604.137637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.137637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306150 (E_RNA) where: Base-Base interactions energy: -439.659 where: short stacking energy: -175.278 Base-Backbone interact. energy: -0.012 local terms energy: -164.634977 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -51.565 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: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -592.164440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.164440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.330068 (E_RNA) where: Base-Base interactions energy: -435.877 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.001 local terms energy: -156.799754 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -588.495740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.650489 (E_RNA) where: Base-Base interactions energy: -430.698 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.027 local terms energy: -157.924695 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -26.405 tors. eta vs tors. theta energy: -51.477 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: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -586.849758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.849758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.189904 (E_RNA) where: Base-Base interactions energy: -435.024 where: short stacking energy: -169.529 Base-Backbone interact. energy: -0.007 local terms energy: -152.158377 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -48.815 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: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -577.243676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.243676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.330324 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.000 local terms energy: -149.442624 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -50.618 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: 8, replica: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -558.817777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.817777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478661 (E_RNA) where: Base-Base interactions energy: -414.572 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.002 local terms energy: -144.904677 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -48.495 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: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -490.078077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.078077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.289184 (E_RNA) where: Base-Base interactions energy: -365.424 where: short stacking energy: -138.971 Base-Backbone interact. energy: -0.040 local terms energy: -129.825191 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 5.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -505.856301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.856301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.126715 (E_RNA) where: Base-Base interactions energy: -379.054 where: short stacking energy: -141.109 Base-Backbone interact. energy: 1.369 local terms energy: -129.441857 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -612.672994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.672994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.755022 (E_RNA) where: Base-Base interactions energy: -448.615 where: short stacking energy: -169.247 Base-Backbone interact. energy: -0.003 local terms energy: -164.137349 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -50.046 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: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -604.518306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.518306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.687582 (E_RNA) where: Base-Base interactions energy: -444.672 where: short stacking energy: -173.371 Base-Backbone interact. energy: -0.001 local terms energy: -160.015016 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -50.133 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: 197 Temperature: 1.000000 Total energy: -602.904070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.904070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.276236 (E_RNA) where: Base-Base interactions energy: -445.442 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.000 local terms energy: -157.833777 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -51.188 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: 197 Temperature: 1.050000 Total energy: -590.552335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.552335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.789648 (E_RNA) where: Base-Base interactions energy: -435.977 where: short stacking energy: -167.633 Base-Backbone interact. energy: -0.001 local terms energy: -155.047233 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -595.052144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.052144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.488050 (E_RNA) where: Base-Base interactions energy: -439.245 where: short stacking energy: -166.478 Base-Backbone interact. energy: -0.239 local terms energy: -156.003786 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.406 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: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -583.180204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.180204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.499264 (E_RNA) where: Base-Base interactions energy: -435.633 where: short stacking energy: -165.004 Base-Backbone interact. energy: -0.006 local terms energy: -147.860632 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -50.473 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: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -564.169076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.169076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.284768 (E_RNA) where: Base-Base interactions energy: -420.519 where: short stacking energy: -154.075 Base-Backbone interact. energy: -0.415 local terms energy: -143.350003 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -47.775 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: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -571.271029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.961644 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.001 local terms energy: -144.067314 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -48.293 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -481.173606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.173606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.278086 (E_RNA) where: Base-Base interactions energy: -357.909 where: short stacking energy: -124.615 Base-Backbone interact. energy: 2.609 local terms energy: -128.977840 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -497.403704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.403704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.155984 (E_RNA) where: Base-Base interactions energy: -369.602 where: short stacking energy: -133.365 Base-Backbone interact. energy: -0.896 local terms energy: -128.658136 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -38.399 Dist. restrs. and SS energy: 1.752 (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: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -615.312095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.312095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.386591 (E_RNA) where: Base-Base interactions energy: -445.881 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.000 local terms energy: -169.505854 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -51.612 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -604.970941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.970941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.159593 (E_RNA) where: Base-Base interactions energy: -441.199 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.243 local terms energy: -163.744310 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.189 (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: 5 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -598.775191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.775191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.918062 (E_RNA) where: Base-Base interactions energy: -444.728 where: short stacking energy: -170.784 Base-Backbone interact. energy: -0.003 local terms energy: -154.186729 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -50.026 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: 198 Temperature: 1.050000 Total energy: -586.286737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.286737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.596707 (E_RNA) where: Base-Base interactions energy: -436.345 where: short stacking energy: -168.541 Base-Backbone interact. energy: -0.001 local terms energy: -150.250288 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -595.750267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.750267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.956639 (E_RNA) where: Base-Base interactions energy: -434.195 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.010 local terms energy: -161.751457 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -48.943 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: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -584.106838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.106838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.981119 (E_RNA) where: Base-Base interactions energy: -433.844 where: short stacking energy: -171.017 Base-Backbone interact. energy: -0.173 local terms energy: -150.964365 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -563.991149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.991149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.725364 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.122 local terms energy: -141.102950 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -559.225893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.225893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.581432 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -159.512 Base-Backbone interact. energy: -0.128 local terms energy: -142.159405 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -471.654304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.654304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.369857 (E_RNA) where: Base-Base interactions energy: -337.542 where: short stacking energy: -124.822 Base-Backbone interact. energy: -0.896 local terms energy: -138.932266 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -36.182 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: 10, replica: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -481.747990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.747990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.564284 (E_RNA) where: Base-Base interactions energy: -362.484 where: short stacking energy: -129.173 Base-Backbone interact. energy: -0.010 local terms energy: -120.070682 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -608.468202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.468202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.580603 (E_RNA) where: Base-Base interactions energy: -446.963 where: short stacking energy: -169.270 Base-Backbone interact. energy: -0.417 local terms energy: -161.200613 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -52.056 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -609.977629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.977629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.138721 (E_RNA) where: Base-Base interactions energy: -455.461 where: short stacking energy: -172.348 Base-Backbone interact. energy: -0.006 local terms energy: -154.672078 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -48.969 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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -606.378526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.378526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.668138 (E_RNA) where: Base-Base interactions energy: -450.009 where: short stacking energy: -172.990 Base-Backbone interact. energy: -0.001 local terms energy: -156.658288 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -47.839 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: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -592.033823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.033823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.109873 (E_RNA) where: Base-Base interactions energy: -434.484 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.010 local terms energy: -157.615341 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -50.296 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: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -586.583569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.583569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026106 (E_RNA) where: Base-Base interactions energy: -428.840 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.004 local terms energy: -158.182478 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -52.573 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: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -592.944199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.944199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.162409 (E_RNA) where: Base-Base interactions energy: -437.762 where: short stacking energy: -165.643 Base-Backbone interact. energy: -0.002 local terms energy: -155.397641 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -49.285 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: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -556.268406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.268406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.706013 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.000 local terms energy: -144.788311 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -566.560074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.560074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.038858 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -156.129 Base-Backbone interact. energy: -0.604 local terms energy: -154.563846 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -478.966392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.966392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.806943 (E_RNA) where: Base-Base interactions energy: -351.100 where: short stacking energy: -128.533 Base-Backbone interact. energy: 0.235 local terms energy: -133.941440 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -508.473492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.473492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.030493 (E_RNA) where: Base-Base interactions energy: -374.871 where: short stacking energy: -139.193 Base-Backbone interact. energy: 1.794 local terms energy: -135.953397 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -38.586 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: 1, replica: 9 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -616.079486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.079486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.117496 (E_RNA) where: Base-Base interactions energy: -450.888 where: short stacking energy: -173.034 Base-Backbone interact. energy: -0.004 local terms energy: -165.225025 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -34.231 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -607.167340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.167340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.487013 (E_RNA) where: Base-Base interactions energy: -441.571 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.241 local terms energy: -165.675003 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -47.575 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: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -600.803384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.803384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834133 (E_RNA) where: Base-Base interactions energy: -442.357 where: short stacking energy: -169.065 Base-Backbone interact. energy: -0.003 local terms energy: -158.475080 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -47.873 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: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -598.138604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.138604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.382701 (E_RNA) where: Base-Base interactions energy: -434.324 where: short stacking energy: -169.556 Base-Backbone interact. energy: -0.043 local terms energy: -164.016088 where: bonds (distance) C4'-P energy: -31.062 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -48.772 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: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -590.706007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.706007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.212681 (E_RNA) where: Base-Base interactions energy: -427.218 where: short stacking energy: -161.247 Base-Backbone interact. energy: -0.053 local terms energy: -163.940942 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.625 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -580.542066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.542066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.081161 (E_RNA) where: Base-Base interactions energy: -424.788 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.003 local terms energy: -156.289900 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -49.752 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: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -581.365270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.365270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.530916 (E_RNA) where: Base-Base interactions energy: -430.602 where: short stacking energy: -165.262 Base-Backbone interact. energy: -0.000 local terms energy: -152.478489 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -554.154573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.154573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.544255 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.009 local terms energy: -139.260440 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -41.114 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -502.191847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.191847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.126117 (E_RNA) where: Base-Base interactions energy: -384.266 where: short stacking energy: -133.145 Base-Backbone interact. energy: 0.467 local terms energy: -123.327082 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -463.794824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.794824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.899479 (E_RNA) where: Base-Base interactions energy: -348.091 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.946 local terms energy: -118.862083 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -37.400 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: 1, replica: 9 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -614.331818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.331818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.429046 (E_RNA) where: Base-Base interactions energy: -452.082 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.405 local terms energy: -161.941546 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -613.714510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.714510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.111174 (E_RNA) where: Base-Base interactions energy: -447.234 where: short stacking energy: -174.850 Base-Backbone interact. energy: -0.600 local terms energy: -166.276961 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -595.922993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.922993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.023353 (E_RNA) where: Base-Base interactions energy: -445.410 where: short stacking energy: -172.575 Base-Backbone interact. energy: -0.001 local terms energy: -150.612278 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -49.089 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: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -598.613276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.613276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.850412 (E_RNA) where: Base-Base interactions energy: -438.198 where: short stacking energy: -167.746 Base-Backbone interact. energy: -0.577 local terms energy: -160.075115 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -598.593204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.593204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.940120 (E_RNA) where: Base-Base interactions energy: -454.622 where: short stacking energy: -171.042 Base-Backbone interact. energy: -0.053 local terms energy: -144.265640 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -585.797045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.797045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.015183 (E_RNA) where: Base-Base interactions energy: -432.345 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.000 local terms energy: -153.670328 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -46.897 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -571.338293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.338293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.515432 (E_RNA) where: Base-Base interactions energy: -425.819 where: short stacking energy: -160.016 Base-Backbone interact. energy: -0.001 local terms energy: -145.695193 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -565.574654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.574654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.712099 (E_RNA) where: Base-Base interactions energy: -421.968 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.043 local terms energy: -144.913290 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -519.385009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.385009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.328995 (E_RNA) where: Base-Base interactions energy: -378.370 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.068 local terms energy: -142.891128 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -489.249972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.249972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.602274 (E_RNA) where: Base-Base interactions energy: -353.300 where: short stacking energy: -132.134 Base-Backbone interact. energy: -0.243 local terms energy: -138.058899 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -42.380 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -606.328869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.328869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.570486 (E_RNA) where: Base-Base interactions energy: -444.339 where: short stacking energy: -173.887 Base-Backbone interact. energy: -0.001 local terms energy: -162.603501 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -612.380647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.380647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.744271 (E_RNA) where: Base-Base interactions energy: -446.950 where: short stacking energy: -171.162 Base-Backbone interact. energy: -0.001 local terms energy: -165.792870 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -52.782 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: 202 Temperature: 1.000000 Total energy: -600.812555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.812555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.908852 (E_RNA) where: Base-Base interactions energy: -442.614 where: short stacking energy: -169.560 Base-Backbone interact. energy: -0.003 local terms energy: -158.292320 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.631 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: 202 Temperature: 1.050000 Total energy: -591.242662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.242662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.599591 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -172.864 Base-Backbone interact. energy: -0.000 local terms energy: -148.399984 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.643 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: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -594.950450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.950450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.073448 (E_RNA) where: Base-Base interactions energy: -438.506 where: short stacking energy: -165.235 Base-Backbone interact. energy: -0.001 local terms energy: -156.566729 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -576.765545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.765545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.724779 (E_RNA) where: Base-Base interactions energy: -428.882 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.255 local terms energy: -148.587254 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -48.568 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: 7, replica: 7 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -573.353818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.353818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.841059 (E_RNA) where: Base-Base interactions energy: -418.578 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.001 local terms energy: -155.262284 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -48.670 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: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -569.917985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.917985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.093140 (E_RNA) where: Base-Base interactions energy: -418.203 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.045 local terms energy: -152.501185 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -523.420963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.420963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.320170 (E_RNA) where: Base-Base interactions energy: -391.824 where: short stacking energy: -154.807 Base-Backbone interact. energy: -1.176 local terms energy: -131.321052 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -41.219 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: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -482.396706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.396706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.863236 (E_RNA) where: Base-Base interactions energy: -361.875 where: short stacking energy: -123.836 Base-Backbone interact. energy: -0.512 local terms energy: -123.476227 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -608.119513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.119513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.389298 (E_RNA) where: Base-Base interactions energy: -448.263 where: short stacking energy: -172.746 Base-Backbone interact. energy: -0.453 local terms energy: -160.575618 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -609.907073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.907073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.166796 (E_RNA) where: Base-Base interactions energy: -450.842 where: short stacking energy: -177.431 Base-Backbone interact. energy: -0.001 local terms energy: -159.324380 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.085 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: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -599.685303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.685303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.994643 (E_RNA) where: Base-Base interactions energy: -440.795 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.166 local terms energy: -159.034002 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -49.472 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: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -601.710788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.934095 (E_RNA) where: Base-Base interactions energy: -440.609 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.215 local terms energy: -161.110124 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -574.831279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.831279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011948 (E_RNA) where: Base-Base interactions energy: -422.442 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.001 local terms energy: -152.568792 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -46.907 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: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -589.522615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.522615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.751890 (E_RNA) where: Base-Base interactions energy: -438.700 where: short stacking energy: -168.700 Base-Backbone interact. energy: -0.001 local terms energy: -151.051222 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -580.365130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.365130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096502 (E_RNA) where: Base-Base interactions energy: -432.985 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.000 local terms energy: -148.111276 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -48.390 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: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -563.595614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.595614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.070352 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.444 local terms energy: -151.974218 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -516.317188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.317188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.191475 (E_RNA) where: Base-Base interactions energy: -389.128 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.411 local terms energy: -127.651900 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -37.369 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: 10, replica: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -471.512612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.512612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.310927 (E_RNA) where: Base-Base interactions energy: -348.145 where: short stacking energy: -123.927 Base-Backbone interact. energy: 1.745 local terms energy: -129.463864 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -33.089 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -606.037446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.037446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.208931 (E_RNA) where: Base-Base interactions energy: -445.940 where: short stacking energy: -169.733 Base-Backbone interact. energy: -0.442 local terms energy: -159.827306 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -602.930832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.930832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.280059 (E_RNA) where: Base-Base interactions energy: -440.603 where: short stacking energy: -171.958 Base-Backbone interact. energy: -0.002 local terms energy: -162.674485 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -593.181708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.181708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.582723 (E_RNA) where: Base-Base interactions energy: -434.632 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.005 local terms energy: -158.945741 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.901 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: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -590.787782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.787782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.242301 (E_RNA) where: Base-Base interactions energy: -435.183 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.280 local terms energy: -155.778842 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -48.294 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: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -594.064767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.064767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.230022 (E_RNA) where: Base-Base interactions energy: -432.671 where: short stacking energy: -169.860 Base-Backbone interact. energy: -0.607 local terms energy: -160.951629 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -48.057 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: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -575.937433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.937433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.088995 (E_RNA) where: Base-Base interactions energy: -435.022 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.006 local terms energy: -141.061176 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -571.545976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.545976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.918278 (E_RNA) where: Base-Base interactions energy: -431.552 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.000 local terms energy: -140.365917 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -563.492528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.492528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.803081 (E_RNA) where: Base-Base interactions energy: -431.434 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.042 local terms energy: -132.327167 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -513.358961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.358961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.851649 (E_RNA) where: Base-Base interactions energy: -397.412 where: short stacking energy: -150.935 Base-Backbone interact. energy: 0.228 local terms energy: -116.667656 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -37.696 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: 10, replica: 3 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -462.435327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.435327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.451512 (E_RNA) where: Base-Base interactions energy: -355.014 where: short stacking energy: -129.672 Base-Backbone interact. energy: 2.824 local terms energy: -114.261837 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -613.040133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.040133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.179577 (E_RNA) where: Base-Base interactions energy: -449.099 where: short stacking energy: -172.465 Base-Backbone interact. energy: -0.042 local terms energy: -164.039328 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -50.242 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: 205 Temperature: 0.950000 Total energy: -602.100458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.100458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540894 (E_RNA) where: Base-Base interactions energy: -443.451 where: short stacking energy: -172.359 Base-Backbone interact. energy: -0.041 local terms energy: -159.287472 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.440 (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: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -606.819546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.819546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.072165 (E_RNA) where: Base-Base interactions energy: -445.938 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.001 local terms energy: -161.134035 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -602.576245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.576245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.704529 (E_RNA) where: Base-Base interactions energy: -441.184 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.001 local terms energy: -161.519791 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -51.151 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -585.055515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.283528 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.001 local terms energy: -161.012676 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -51.277 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: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -563.564400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.564400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.713459 (E_RNA) where: Base-Base interactions energy: -425.400 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.280 local terms energy: -138.032951 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -46.876 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -575.101779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.101779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165880 (E_RNA) where: Base-Base interactions energy: -423.981 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.001 local terms energy: -151.183497 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -48.430 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: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -553.097382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.097382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.393163 (E_RNA) where: Base-Base interactions energy: -414.659 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.043 local terms energy: -139.209402 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -518.658028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.658028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.348106 (E_RNA) where: Base-Base interactions energy: -392.251 where: short stacking energy: -146.771 Base-Backbone interact. energy: 0.353 local terms energy: -127.450243 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.690 (S_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: 205 Temperature: 1.350000 Total energy: -469.092077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.092077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.960980 (E_RNA) where: Base-Base interactions energy: -369.339 where: short stacking energy: -128.990 Base-Backbone interact. energy: 1.106 local terms energy: -104.728861 where: bonds (distance) C4'-P energy: -9.066 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -617.217874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.217874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.338751 (E_RNA) where: Base-Base interactions energy: -445.898 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.156 local terms energy: -171.495789 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -601.542574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.130802 (E_RNA) where: Base-Base interactions energy: -443.570 where: short stacking energy: -172.752 Base-Backbone interact. energy: -0.006 local terms energy: -158.673172 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.588 (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: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -599.837528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.837528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.842977 (E_RNA) where: Base-Base interactions energy: -446.382 where: short stacking energy: -169.388 Base-Backbone interact. energy: -0.003 local terms energy: -153.457645 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -601.651948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.651948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.711218 (E_RNA) where: Base-Base interactions energy: -446.376 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.001 local terms energy: -155.334374 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -25.971 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -593.079880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.079880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.562070 (E_RNA) where: Base-Base interactions energy: -436.530 where: short stacking energy: -169.813 Base-Backbone interact. energy: -0.001 local terms energy: -157.031200 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -50.736 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: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -569.571277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.571277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.680198 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -162.555 Base-Backbone interact. energy: -0.002 local terms energy: -145.309540 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -582.925612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.925612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.266753 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.492 local terms energy: -154.618489 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -49.210 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: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -561.202815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.202815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.445004 (E_RNA) where: Base-Base interactions energy: -411.299 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.024 local terms energy: -150.122289 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -511.224839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.224839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.003575 (E_RNA) where: Base-Base interactions energy: -392.953 where: short stacking energy: -153.719 Base-Backbone interact. energy: 5.227 local terms energy: -124.277625 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -41.859 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: 10, replica: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -493.918237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.918237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.271710 (E_RNA) where: Base-Base interactions energy: -367.973 where: short stacking energy: -128.899 Base-Backbone interact. energy: -0.760 local terms energy: -126.538685 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -34.609 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: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -622.860013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.860013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.934569 (E_RNA) where: Base-Base interactions energy: -446.739 where: short stacking energy: -173.135 Base-Backbone interact. energy: -0.001 local terms energy: -176.193731 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -35.354 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -30.576 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -614.625275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.625275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.888604 (E_RNA) where: Base-Base interactions energy: -441.274 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.001 local terms energy: -173.613839 where: bonds (distance) C4'-P energy: -29.474 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -50.684 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: 207 Temperature: 1.000000 Total energy: -606.964553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.964553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.212834 (E_RNA) where: Base-Base interactions energy: -443.755 where: short stacking energy: -168.850 Base-Backbone interact. energy: -0.002 local terms energy: -163.455848 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -50.772 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: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -603.845379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.845379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.328956 (E_RNA) where: Base-Base interactions energy: -445.507 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.252 local terms energy: -158.569786 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -589.764139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.764139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.223097 (E_RNA) where: Base-Base interactions energy: -428.131 where: short stacking energy: -161.986 Base-Backbone interact. energy: -0.015 local terms energy: -162.077357 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -585.833887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.833887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.887890 (E_RNA) where: Base-Base interactions energy: -434.606 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.001 local terms energy: -151.281104 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -577.163877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.163877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.432243 (E_RNA) where: Base-Base interactions energy: -422.948 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.000 local terms energy: -154.483529 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -49.795 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: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -582.067387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.067387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.221236 (E_RNA) where: Base-Base interactions energy: -427.517 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.002 local terms energy: -154.701939 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -516.269477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.269477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.834919 (E_RNA) where: Base-Base interactions energy: -393.868 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.941 local terms energy: -122.026359 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -37.271 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -493.940766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.940766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.331992 (E_RNA) where: Base-Base interactions energy: -377.110 where: short stacking energy: -130.528 Base-Backbone interact. energy: -0.305 local terms energy: -118.916920 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 2.391 (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: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -611.411403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.411403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.530561 (E_RNA) where: Base-Base interactions energy: -447.845 where: short stacking energy: -173.076 Base-Backbone interact. energy: -0.001 local terms energy: -163.685039 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -52.201 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: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -608.191937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.191937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.295659 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.001 local terms energy: -167.754109 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -50.296 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: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -598.254720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.958105 (E_RNA) where: Base-Base interactions energy: -434.395 where: short stacking energy: -161.937 Base-Backbone interact. energy: -0.002 local terms energy: -164.561481 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -598.296655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.296655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.417975 (E_RNA) where: Base-Base interactions energy: -439.266 where: short stacking energy: -168.416 Base-Backbone interact. energy: 0.988 local terms energy: -160.139323 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -581.336115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.336115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.556915 (E_RNA) where: Base-Base interactions energy: -430.613 where: short stacking energy: -165.799 Base-Backbone interact. energy: -1.162 local terms energy: -149.782346 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -50.498 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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -573.099919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.099919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693339 (E_RNA) where: Base-Base interactions energy: -420.864 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.003 local terms energy: -152.826218 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -573.063219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.063219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.173710 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.001 local terms energy: -146.245824 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -567.002786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.002786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.246118 (E_RNA) where: Base-Base interactions energy: -424.914 where: short stacking energy: -163.084 Base-Backbone interact. energy: -0.002 local terms energy: -142.330409 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -47.509 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: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -534.367400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.367400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.379744 (E_RNA) where: Base-Base interactions energy: -409.002 where: short stacking energy: -152.365 Base-Backbone interact. energy: 2.408 local terms energy: -127.785608 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -41.637 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: 10, replica: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -484.226725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.226725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.299157 (E_RNA) where: Base-Base interactions energy: -359.295 where: short stacking energy: -124.281 Base-Backbone interact. energy: -0.594 local terms energy: -128.409405 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 4.072 (S_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: 209 Temperature: 0.900000 Total energy: -614.338712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.338712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.235700 (E_RNA) where: Base-Base interactions energy: -453.003 where: short stacking energy: -174.881 Base-Backbone interact. energy: -0.876 local terms energy: -161.356753 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -621.479920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.479920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.603757 (E_RNA) where: Base-Base interactions energy: -456.182 where: short stacking energy: -174.409 Base-Backbone interact. energy: -0.575 local terms energy: -164.846589 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -48.516 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: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -602.529189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.654704 (E_RNA) where: Base-Base interactions energy: -438.878 where: short stacking energy: -165.970 Base-Backbone interact. energy: -0.042 local terms energy: -163.735085 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -49.027 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: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -590.734067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.734067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.188465 (E_RNA) where: Base-Base interactions energy: -441.720 where: short stacking energy: -168.713 Base-Backbone interact. energy: -0.281 local terms energy: -149.188310 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -47.693 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: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -595.239477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.239477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.344773 (E_RNA) where: Base-Base interactions energy: -434.666 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.011 local terms energy: -160.667079 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -584.279904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.279904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.480997 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -163.803 Base-Backbone interact. energy: -0.002 local terms energy: -153.600848 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.328 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -563.180350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.381557 (E_RNA) where: Base-Base interactions energy: -423.717 where: short stacking energy: -162.598 Base-Backbone interact. energy: 0.605 local terms energy: -140.439974 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -539.224253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.224253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.440053 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -152.797 Base-Backbone interact. energy: 1.852 local terms energy: -134.745598 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -39.040 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: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -565.164376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.164376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.520104 (E_RNA) where: Base-Base interactions energy: -426.068 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.001 local terms energy: -139.451242 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -47.701 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: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -482.641438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.641438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.238759 (E_RNA) where: Base-Base interactions energy: -370.194 where: short stacking energy: -134.355 Base-Backbone interact. energy: 0.292 local terms energy: -116.336932 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 3.597 (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: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -613.150289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.150289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.300737 (E_RNA) where: Base-Base interactions energy: -444.889 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.000 local terms energy: -168.411204 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -607.904554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.904554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.471721 (E_RNA) where: Base-Base interactions energy: -442.705 where: short stacking energy: -173.222 Base-Backbone interact. energy: -0.279 local terms energy: -165.487871 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.767 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -604.596806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.596806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.792132 (E_RNA) where: Base-Base interactions energy: -448.170 where: short stacking energy: -174.419 Base-Backbone interact. energy: -0.001 local terms energy: -156.620153 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -46.931 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: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -594.052476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.052476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.564607 (E_RNA) where: Base-Base interactions energy: -438.169 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.014 local terms energy: -156.380814 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -47.661 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: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -578.742052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.742052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.057473 (E_RNA) where: Base-Base interactions energy: -426.862 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.003 local terms energy: -152.192058 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -45.904 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: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -589.179841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.179841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.288211 (E_RNA) where: Base-Base interactions energy: -447.130 where: short stacking energy: -170.413 Base-Backbone interact. energy: -0.003 local terms energy: -142.554066 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -540.486078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.486078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960414 (E_RNA) where: Base-Base interactions energy: -406.901 where: short stacking energy: -150.492 Base-Backbone interact. energy: 1.294 local terms energy: -135.353205 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -40.969 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: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -568.263248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.263248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508884 (E_RNA) where: Base-Base interactions energy: -421.349 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.015 local terms energy: -147.145759 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -566.792772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.886776 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -154.330 Base-Backbone interact. energy: -0.041 local terms energy: -156.111480 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -481.504610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.504610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.180624 (E_RNA) where: Base-Base interactions energy: -365.122 where: short stacking energy: -135.850 Base-Backbone interact. energy: 0.179 local terms energy: -121.237070 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -612.202086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.202086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.723830 (E_RNA) where: Base-Base interactions energy: -444.447 where: short stacking energy: -174.149 Base-Backbone interact. energy: -0.003 local terms energy: -168.273940 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -52.133 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -608.321253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.321253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.889170 (E_RNA) where: Base-Base interactions energy: -444.975 where: short stacking energy: -174.128 Base-Backbone interact. energy: -0.000 local terms energy: -163.913829 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -50.645 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: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -607.665337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.665337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.802206 (E_RNA) where: Base-Base interactions energy: -442.388 where: short stacking energy: -172.789 Base-Backbone interact. energy: -0.002 local terms energy: -165.412398 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -51.016 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -591.976692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.976692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.091330 (E_RNA) where: Base-Base interactions energy: -430.695 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.001 local terms energy: -161.394990 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -588.675163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.675163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.983036 (E_RNA) where: Base-Base interactions energy: -432.919 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.000 local terms energy: -156.063191 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -550.761538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.761538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.336970 (E_RNA) where: Base-Base interactions energy: -415.475 where: short stacking energy: -151.166 Base-Backbone interact. energy: 0.540 local terms energy: -136.402149 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -40.821 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: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -580.579111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.579111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.214248 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.008 local terms energy: -152.759592 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -573.285387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.516242 (E_RNA) where: Base-Base interactions energy: -427.249 where: short stacking energy: -164.886 Base-Backbone interact. energy: 0.029 local terms energy: -146.890090 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -557.517180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.517180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.644232 (E_RNA) where: Base-Base interactions energy: -422.640 where: short stacking energy: -162.937 Base-Backbone interact. energy: -0.000 local terms energy: -135.003629 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -495.543411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.543411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.633657 (E_RNA) where: Base-Base interactions energy: -381.605 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.076 local terms energy: -116.952535 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -620.050846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.050846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.217940 (E_RNA) where: Base-Base interactions energy: -457.824 where: short stacking energy: -173.682 Base-Backbone interact. energy: -0.403 local terms energy: -161.991255 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -27.423 tors. eta vs tors. theta energy: -49.086 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -611.938275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.938275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.111186 (E_RNA) where: Base-Base interactions energy: -452.046 where: short stacking energy: -174.534 Base-Backbone interact. energy: -0.005 local terms energy: -160.059913 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -51.211 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: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -607.429178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.429178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.988287 (E_RNA) where: Base-Base interactions energy: -448.990 where: short stacking energy: -173.413 Base-Backbone interact. energy: -0.238 local terms energy: -158.759759 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -51.829 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: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -592.228850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.228850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.639564 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -161.620 Base-Backbone interact. energy: 1.511 local terms energy: -159.605412 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -51.970 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: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -587.439407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.439407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.962792 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.001 local terms energy: -151.001375 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -48.454 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: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -544.525582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.525582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.266845 (E_RNA) where: Base-Base interactions energy: -406.494 where: short stacking energy: -153.761 Base-Backbone interact. energy: 2.129 local terms energy: -140.902106 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -40.612 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: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -582.585090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.585090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.778294 (E_RNA) where: Base-Base interactions energy: -425.614 where: short stacking energy: -161.318 Base-Backbone interact. energy: -0.296 local terms energy: -157.731486 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -558.366735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.366735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.567586 (E_RNA) where: Base-Base interactions energy: -409.793 where: short stacking energy: -153.561 Base-Backbone interact. energy: -0.005 local terms energy: -148.770027 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -48.768 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: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -502.606800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.606800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.399665 (E_RNA) where: Base-Base interactions energy: -382.005 where: short stacking energy: -139.957 Base-Backbone interact. energy: 0.037 local terms energy: -122.430919 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -37.550 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: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -544.214432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.214432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.792645 (E_RNA) where: Base-Base interactions energy: -411.280 where: short stacking energy: -150.490 Base-Backbone interact. energy: -0.157 local terms energy: -133.356256 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -43.277 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: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -618.659416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.659416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.201921 (E_RNA) where: Base-Base interactions energy: -446.532 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.000 local terms energy: -172.669380 where: bonds (distance) C4'-P energy: -33.984 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -51.585 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: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -609.293586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.293586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.511407 (E_RNA) where: Base-Base interactions energy: -445.115 where: short stacking energy: -169.309 Base-Backbone interact. energy: -0.044 local terms energy: -164.352031 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -50.090 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -612.066247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.066247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.233033 (E_RNA) where: Base-Base interactions energy: -454.466 where: short stacking energy: -176.818 Base-Backbone interact. energy: -0.045 local terms energy: -157.722231 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -52.141 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: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -595.657956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.657956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.765185 (E_RNA) where: Base-Base interactions energy: -438.757 where: short stacking energy: -169.221 Base-Backbone interact. energy: -0.002 local terms energy: -157.005625 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.249 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: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -593.152955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.152955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.452522 (E_RNA) where: Base-Base interactions energy: -434.573 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.124 local terms energy: -158.754715 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -49.208 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -587.058029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.058029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.719783 (E_RNA) where: Base-Base interactions energy: -431.943 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.001 local terms energy: -156.149380 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -541.521770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.521770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.022586 (E_RNA) where: Base-Base interactions energy: -408.224 where: short stacking energy: -149.552 Base-Backbone interact. energy: 2.372 local terms energy: -136.170028 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -39.799 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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -512.358011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.358011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.682154 (E_RNA) where: Base-Base interactions energy: -383.283 where: short stacking energy: -135.767 Base-Backbone interact. energy: 1.379 local terms energy: -130.777650 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -40.826 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: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -562.884659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.884659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.261748 (E_RNA) where: Base-Base interactions energy: -408.019 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.069 local terms energy: -157.250536 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.956 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -551.778997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.778997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.296349 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -158.149 Base-Backbone interact. energy: -0.290 local terms energy: -140.578259 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -48.786 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: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -612.919098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.919098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.024079 (E_RNA) where: Base-Base interactions energy: -455.798 where: short stacking energy: -174.845 Base-Backbone interact. energy: -0.000 local terms energy: -157.225965 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -51.977 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -609.981315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.981315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.220323 (E_RNA) where: Base-Base interactions energy: -442.911 where: short stacking energy: -172.458 Base-Backbone interact. energy: -0.198 local terms energy: -167.110950 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -29.580 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -53.142 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: 214 Temperature: 1.000000 Total energy: -606.128308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.128308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.497155 (E_RNA) where: Base-Base interactions energy: -446.287 where: short stacking energy: -173.044 Base-Backbone interact. energy: -0.001 local terms energy: -160.209270 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -49.861 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: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -595.004633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.004633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.434565 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -169.343 Base-Backbone interact. energy: -0.003 local terms energy: -163.266198 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -47.835 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -587.397134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.397134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.865610 (E_RNA) where: Base-Base interactions energy: -432.796 where: short stacking energy: -168.043 Base-Backbone interact. energy: -0.602 local terms energy: -154.467212 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -51.434 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: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -589.269824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.269824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.399788 (E_RNA) where: Base-Base interactions energy: -438.192 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.001 local terms energy: -151.206094 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -49.644 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: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -528.525834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.525834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.496487 (E_RNA) where: Base-Base interactions energy: -408.223 where: short stacking energy: -150.797 Base-Backbone interact. energy: 4.574 local terms energy: -125.848166 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -498.670562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.670562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.385450 (E_RNA) where: Base-Base interactions energy: -375.463 where: short stacking energy: -135.045 Base-Backbone interact. energy: 1.710 local terms energy: -125.631953 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -562.265994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.265994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.670565 (E_RNA) where: Base-Base interactions energy: -422.443 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.001 local terms energy: -140.226946 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -542.630615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.630615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.441081 (E_RNA) where: Base-Base interactions energy: -408.678 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.064 local terms energy: -138.898326 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -613.721855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.721855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.972980 (E_RNA) where: Base-Base interactions energy: -449.403 where: short stacking energy: -170.760 Base-Backbone interact. energy: -0.001 local terms energy: -164.568840 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -49.401 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: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -612.463549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.463549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.615452 (E_RNA) where: Base-Base interactions energy: -449.447 where: short stacking energy: -175.745 Base-Backbone interact. energy: -0.122 local terms energy: -163.046131 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -51.282 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: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -603.244269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.244269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.770685 (E_RNA) where: Base-Base interactions energy: -445.736 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.005 local terms energy: -158.029382 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -49.136 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: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -612.644010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.644010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.948370 (E_RNA) where: Base-Base interactions energy: -445.658 where: short stacking energy: -175.562 Base-Backbone interact. energy: -0.002 local terms energy: -167.288558 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -35.609 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.775 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: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -588.246082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.246082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.265465 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -165.708 Base-Backbone interact. energy: -0.211 local terms energy: -160.182784 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -48.749 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: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -594.650611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.650611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.017640 (E_RNA) where: Base-Base interactions energy: -442.071 where: short stacking energy: -171.780 Base-Backbone interact. energy: -0.280 local terms energy: -152.666613 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -540.043193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.043193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.912541 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -152.465 Base-Backbone interact. energy: 0.630 local terms energy: -139.113472 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -570.515571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.515571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.106790 (E_RNA) where: Base-Base interactions energy: -424.278 where: short stacking energy: -160.529 Base-Backbone interact. energy: -0.004 local terms energy: -146.824684 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -49.155 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: 3 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -504.886697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.886697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.070444 (E_RNA) where: Base-Base interactions energy: -379.089 where: short stacking energy: -140.040 Base-Backbone interact. energy: 1.439 local terms energy: -128.420532 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -550.796741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.796741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.568621 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -153.500 Base-Backbone interact. energy: 0.495 local terms energy: -131.034831 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -608.158418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.158418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.352829 (E_RNA) where: Base-Base interactions energy: -446.803 where: short stacking energy: -173.071 Base-Backbone interact. energy: -0.001 local terms energy: -161.548212 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -47.270 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: 216 Temperature: 0.950000 Total energy: -615.635229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.635229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.681209 (E_RNA) where: Base-Base interactions energy: -449.427 where: short stacking energy: -171.795 Base-Backbone interact. energy: -0.001 local terms energy: -166.253094 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -50.670 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: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -605.783891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.783891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.142719 (E_RNA) where: Base-Base interactions energy: -443.082 where: short stacking energy: -167.222 Base-Backbone interact. energy: -0.000 local terms energy: -163.060532 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.660 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: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -593.035172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.035172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.501861 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -170.628 Base-Backbone interact. energy: -0.002 local terms energy: -160.547210 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -48.652 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -583.807035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.807035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.062107 (E_RNA) where: Base-Base interactions energy: -433.270 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.019 local terms energy: -152.370721 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -588.660320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.660320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.004007 (E_RNA) where: Base-Base interactions energy: -429.524 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.000 local terms energy: -159.479897 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -51.121 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: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -578.051383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.051383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304364 (E_RNA) where: Base-Base interactions energy: -432.782 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.691 local terms energy: -144.831284 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -535.639983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.639983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.747232 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.085 local terms energy: -134.671364 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -41.719 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -557.544658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.048930 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -152.430 Base-Backbone interact. energy: -0.020 local terms energy: -149.867080 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -510.681629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.681629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.723822 (E_RNA) where: Base-Base interactions energy: -388.215 where: short stacking energy: -141.317 Base-Backbone interact. energy: -0.674 local terms energy: -122.834309 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -24.548 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -34.994 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -608.486821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.486821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.734347 (E_RNA) where: Base-Base interactions energy: -449.207 where: short stacking energy: -172.576 Base-Backbone interact. energy: -0.003 local terms energy: -159.524410 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -48.183 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: 217 Temperature: 0.950000 Total energy: -614.650603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.650603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.868539 (E_RNA) where: Base-Base interactions energy: -445.006 where: short stacking energy: -170.535 Base-Backbone interact. energy: -0.000 local terms energy: -169.862461 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -50.770 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: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -608.261714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.261714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.295263 (E_RNA) where: Base-Base interactions energy: -455.517 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.000 local terms energy: -152.778357 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -595.842479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.842479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.897686 (E_RNA) where: Base-Base interactions energy: -440.534 where: short stacking energy: -168.225 Base-Backbone interact. energy: -0.000 local terms energy: -155.363570 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -584.323453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.323453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.467044 (E_RNA) where: Base-Base interactions energy: -426.869 where: short stacking energy: -161.818 Base-Backbone interact. energy: -0.129 local terms energy: -159.565544 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -575.825877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.825877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.498430 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.239 local terms energy: -153.389000 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -52.375 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: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -576.326160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.326160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529174 (E_RNA) where: Base-Base interactions energy: -422.108 where: short stacking energy: -165.809 Base-Backbone interact. energy: -0.338 local terms energy: -154.083405 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -563.371173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.371173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.611961 (E_RNA) where: Base-Base interactions energy: -418.238 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.043 local terms energy: -145.458030 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -514.255875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.255875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.888313 (E_RNA) where: Base-Base interactions energy: -389.701 where: short stacking energy: -139.166 Base-Backbone interact. energy: 3.271 local terms energy: -128.641514 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -38.253 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -512.501838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.501838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.988828 (E_RNA) where: Base-Base interactions energy: -396.285 where: short stacking energy: -146.805 Base-Backbone interact. energy: 0.224 local terms energy: -116.928112 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -611.928800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.928800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.155271 (E_RNA) where: Base-Base interactions energy: -449.553 where: short stacking energy: -173.953 Base-Backbone interact. energy: -0.028 local terms energy: -162.573977 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -49.553 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: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -613.577316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.577316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.979572 (E_RNA) where: Base-Base interactions energy: -453.727 where: short stacking energy: -177.678 Base-Backbone interact. energy: -0.000 local terms energy: -160.252347 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -50.376 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: 3, replica: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -604.188388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.188388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.353762 (E_RNA) where: Base-Base interactions energy: -433.816 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.042 local terms energy: -170.495825 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -51.272 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: 218 Temperature: 1.050000 Total energy: -595.497358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.497358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.571237 (E_RNA) where: Base-Base interactions energy: -437.197 where: short stacking energy: -169.679 Base-Backbone interact. energy: -0.001 local terms energy: -158.373382 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -48.290 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: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -587.235296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.235296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.618128 (E_RNA) where: Base-Base interactions energy: -440.092 where: short stacking energy: -167.529 Base-Backbone interact. energy: -0.178 local terms energy: -147.616496 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -570.038165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.038165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.223901 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.400 local terms energy: -148.581316 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -585.421112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.421112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.990520 (E_RNA) where: Base-Base interactions energy: -429.709 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.002 local terms energy: -156.553326 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -573.626900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.626900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.036294 (E_RNA) where: Base-Base interactions energy: -421.593 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.019 local terms energy: -152.424546 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -49.403 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: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -506.716683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.716683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.616080 (E_RNA) where: Base-Base interactions energy: -378.694 where: short stacking energy: -131.014 Base-Backbone interact. energy: -0.087 local terms energy: -128.835181 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -33.113 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: 10, replica: 3 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -513.083130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.083130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.939492 (E_RNA) where: Base-Base interactions energy: -377.120 where: short stacking energy: -144.601 Base-Backbone interact. energy: 1.232 local terms energy: -140.052244 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -42.035 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: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -608.851672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.851672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.965362 (E_RNA) where: Base-Base interactions energy: -453.017 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.002 local terms energy: -155.945889 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -50.372 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -603.064571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.064571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.260062 (E_RNA) where: Base-Base interactions energy: -441.125 where: short stacking energy: -174.673 Base-Backbone interact. energy: -0.002 local terms energy: -162.133115 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.211 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: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -604.096381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.096381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.451974 (E_RNA) where: Base-Base interactions energy: -449.312 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.415 local terms energy: -154.724936 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -48.382 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: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -597.118368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.118368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.631662 (E_RNA) where: Base-Base interactions energy: -438.627 where: short stacking energy: -167.235 Base-Backbone interact. energy: -0.240 local terms energy: -158.764240 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.050 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: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -595.065348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.065348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.158530 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.001 local terms energy: -164.522038 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.712 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: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -584.953039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.034274 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.002 local terms energy: -153.140443 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -571.677590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.677590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.024384 (E_RNA) where: Base-Base interactions energy: -421.459 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.002 local terms energy: -150.563263 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -570.154428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.501481 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -160.102 Base-Backbone interact. energy: -0.003 local terms energy: -149.697000 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -501.654389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.654389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.279890 (E_RNA) where: Base-Base interactions energy: -381.726 where: short stacking energy: -134.824 Base-Backbone interact. energy: 2.793 local terms energy: -123.346810 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -38.619 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: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -503.907266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.907266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.500209 (E_RNA) where: Base-Base interactions energy: -380.005 where: short stacking energy: -139.548 Base-Backbone interact. energy: -2.079 local terms energy: -122.416052 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -38.918 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: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -615.610127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.610127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.061118 (E_RNA) where: Base-Base interactions energy: -444.958 where: short stacking energy: -174.801 Base-Backbone interact. energy: -0.000 local terms energy: -171.103162 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -34.436 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -49.539 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: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -608.219588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.219588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.573249 (E_RNA) where: Base-Base interactions energy: -444.558 where: short stacking energy: -174.467 Base-Backbone interact. energy: -0.401 local terms energy: -163.613398 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -50.047 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: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -601.900053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.900053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.257503 (E_RNA) where: Base-Base interactions energy: -443.528 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.001 local terms energy: -158.728554 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -51.227 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -607.946851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.946851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.210304 (E_RNA) where: Base-Base interactions energy: -444.104 where: short stacking energy: -169.943 Base-Backbone interact. energy: -0.000 local terms energy: -164.106276 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -47.416 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: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -604.735110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.735110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.822765 (E_RNA) where: Base-Base interactions energy: -450.400 where: short stacking energy: -175.848 Base-Backbone interact. energy: -0.001 local terms energy: -154.421643 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -51.084 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: 6, replica: 8 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -579.510075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.510075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.033101 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -164.111 Base-Backbone interact. energy: -0.000 local terms energy: -153.453774 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -50.732 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: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -574.182774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.182774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505210 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -154.031 Base-Backbone interact. energy: 0.408 local terms energy: -155.037473 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -50.677 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: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -562.755175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.755175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.201611 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.013 local terms energy: -148.599295 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -511.808576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.397266 (E_RNA) where: Base-Base interactions energy: -383.994 where: short stacking energy: -141.536 Base-Backbone interact. energy: -0.038 local terms energy: -128.365121 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -487.235538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.235538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.459540 (E_RNA) where: Base-Base interactions energy: -361.507 where: short stacking energy: -133.282 Base-Backbone interact. energy: -0.386 local terms energy: -127.566409 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -610.293278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.293278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.619522 (E_RNA) where: Base-Base interactions energy: -449.252 where: short stacking energy: -174.278 Base-Backbone interact. energy: -0.123 local terms energy: -161.245044 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -50.156 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: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -612.043245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.043245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.240385 (E_RNA) where: Base-Base interactions energy: -446.067 where: short stacking energy: -173.138 Base-Backbone interact. energy: -0.001 local terms energy: -166.172338 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -35.263 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -46.838 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: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -605.763323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.978113 (E_RNA) where: Base-Base interactions energy: -448.297 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.166 local terms energy: -157.514582 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.988 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: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -602.481319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.481319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.620280 (E_RNA) where: Base-Base interactions energy: -443.027 where: short stacking energy: -170.344 Base-Backbone interact. energy: -0.123 local terms energy: -159.470268 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -51.208 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: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -595.325266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.325266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.510769 (E_RNA) where: Base-Base interactions energy: -440.903 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.000 local terms energy: -154.606886 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -585.782949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.782949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.189818 (E_RNA) where: Base-Base interactions energy: -433.599 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.164 local terms energy: -152.427205 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -50.599 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: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -572.500541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.826281 (E_RNA) where: Base-Base interactions energy: -420.363 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.042 local terms energy: -152.920315 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -572.586375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.586375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.840549 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.222 local terms energy: -134.774089 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -47.099 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -488.094439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.094439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.953228 (E_RNA) where: Base-Base interactions energy: -369.898 where: short stacking energy: -132.095 Base-Backbone interact. energy: -0.491 local terms energy: -119.563757 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -39.011 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: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -483.743497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.743497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.700887 (E_RNA) where: Base-Base interactions energy: -370.336 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.283 local terms energy: -115.081537 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -614.794652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.794652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.911204 (E_RNA) where: Base-Base interactions energy: -445.613 where: short stacking energy: -170.319 Base-Backbone interact. energy: -0.009 local terms energy: -169.289152 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -27.148 tors. eta vs tors. theta energy: -50.659 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: 222 Temperature: 0.950000 Total energy: -608.951362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.951362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.471212 (E_RNA) where: Base-Base interactions energy: -448.717 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.001 local terms energy: -160.753122 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -48.227 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: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -603.106841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.106841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.780557 (E_RNA) where: Base-Base interactions energy: -440.715 where: short stacking energy: -171.697 Base-Backbone interact. energy: -0.002 local terms energy: -163.063213 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -48.307 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: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -598.126100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.126100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.413646 (E_RNA) where: Base-Base interactions energy: -441.378 where: short stacking energy: -165.232 Base-Backbone interact. energy: -0.123 local terms energy: -156.913427 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -47.541 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: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -585.738420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.738420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.414417 (E_RNA) where: Base-Base interactions energy: -438.529 where: short stacking energy: -176.412 Base-Backbone interact. energy: -0.607 local terms energy: -147.278243 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -51.327 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: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -583.230565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.230565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.673782 (E_RNA) where: Base-Base interactions energy: -429.939 where: short stacking energy: -164.298 Base-Backbone interact. energy: 0.639 local terms energy: -154.373188 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -50.265 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: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -576.018713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.018713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.270915 (E_RNA) where: Base-Base interactions energy: -424.047 where: short stacking energy: -164.089 Base-Backbone interact. energy: -0.123 local terms energy: -152.946767 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -573.977906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.977906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271216 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.005 local terms energy: -145.552003 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -49.468 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: 9, replica: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -475.965341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.965341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.173198 (E_RNA) where: Base-Base interactions energy: -352.525 where: short stacking energy: -125.091 Base-Backbone interact. energy: -0.268 local terms energy: -124.380058 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 1.208 (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: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -490.953317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.953317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.006907 (E_RNA) where: Base-Base interactions energy: -363.153 where: short stacking energy: -132.786 Base-Backbone interact. energy: 1.227 local terms energy: -131.081370 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -36.218 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -615.494351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.494351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.593442 (E_RNA) where: Base-Base interactions energy: -451.143 where: short stacking energy: -171.276 Base-Backbone interact. energy: -0.042 local terms energy: -164.408614 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -51.101 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: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -612.234690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.234690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.375391 (E_RNA) where: Base-Base interactions energy: -443.224 where: short stacking energy: -169.669 Base-Backbone interact. energy: -0.435 local terms energy: -168.715661 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -51.269 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: 223 Temperature: 1.000000 Total energy: -607.436256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.436256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.665471 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.125 local terms energy: -170.259298 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -590.793367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.793367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.164978 (E_RNA) where: Base-Base interactions energy: -437.961 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.003 local terms energy: -153.200673 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -596.901521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.901521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.157552 (E_RNA) where: Base-Base interactions energy: -432.340 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.003 local terms energy: -164.815061 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -49.867 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: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -582.483593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.483593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.273232 (E_RNA) where: Base-Base interactions energy: -430.882 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.006 local terms energy: -152.385767 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.790 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: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -573.527504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.527504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836860 (E_RNA) where: Base-Base interactions energy: -422.646 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.249 local terms energy: -150.989559 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -569.310527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.310527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.627101 (E_RNA) where: Base-Base interactions energy: -418.089 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.001 local terms energy: -151.536735 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.094 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -496.445468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.445468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.175468 (E_RNA) where: Base-Base interactions energy: -383.083 where: short stacking energy: -134.156 Base-Backbone interact. energy: 1.249 local terms energy: -115.341493 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 0.730 (S_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: 223 Temperature: 1.350000 Total energy: -487.974067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.974067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.617104 (E_RNA) where: Base-Base interactions energy: -378.230 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.799 local terms energy: -112.588316 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -612.288139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.288139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.552125 (E_RNA) where: Base-Base interactions energy: -448.614 where: short stacking energy: -175.346 Base-Backbone interact. energy: -0.000 local terms energy: -163.937958 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -51.447 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: 224 Temperature: 0.950000 Total energy: -611.969354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.969354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.179894 (E_RNA) where: Base-Base interactions energy: -446.332 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.001 local terms energy: -165.846751 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -48.369 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: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -596.299504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.299504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.402605 (E_RNA) where: Base-Base interactions energy: -443.717 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.045 local terms energy: -152.985409 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -603.379986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.379986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.790780 (E_RNA) where: Base-Base interactions energy: -442.717 where: short stacking energy: -170.675 Base-Backbone interact. energy: -0.001 local terms energy: -161.072541 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -47.292 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: 224 Temperature: 1.100000 Total energy: -587.759515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.759515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.007334 (E_RNA) where: Base-Base interactions energy: -439.722 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.002 local terms energy: -148.283681 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -51.040 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -588.018795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.018795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.181646 (E_RNA) where: Base-Base interactions energy: -440.193 where: short stacking energy: -169.837 Base-Backbone interact. energy: -0.003 local terms energy: -147.985466 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -565.666585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.276837 (E_RNA) where: Base-Base interactions energy: -417.096 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.010 local terms energy: -150.383518 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -566.896811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.896811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.483778 (E_RNA) where: Base-Base interactions energy: -419.162 where: short stacking energy: -162.834 Base-Backbone interact. energy: -0.002 local terms energy: -149.554938 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -514.099776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.099776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.961660 (E_RNA) where: Base-Base interactions energy: -386.205 where: short stacking energy: -140.275 Base-Backbone interact. energy: 0.095 local terms energy: -128.851702 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.862 (S_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: 224 Temperature: 1.350000 Total energy: -483.266520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.266520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.360658 (E_RNA) where: Base-Base interactions energy: -360.166 where: short stacking energy: -131.888 Base-Backbone interact. energy: -0.767 local terms energy: -125.427646 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 3.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -611.250810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.250810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.341718 (E_RNA) where: Base-Base interactions energy: -454.590 where: short stacking energy: -178.078 Base-Backbone interact. energy: -0.002 local terms energy: -156.749983 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -50.643 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: 225 Temperature: 0.950000 Total energy: -608.056411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.056411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.377021 (E_RNA) where: Base-Base interactions energy: -438.545 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.006 local terms energy: -169.825949 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -52.061 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: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -599.209712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.209712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.337981 (E_RNA) where: Base-Base interactions energy: -444.416 where: short stacking energy: -168.453 Base-Backbone interact. energy: -0.000 local terms energy: -154.921196 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -48.915 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: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -595.777066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.777066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.235758 (E_RNA) where: Base-Base interactions energy: -437.702 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.042 local terms energy: -158.549834 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -584.354093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.354093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914855 (E_RNA) where: Base-Base interactions energy: -430.188 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.001 local terms energy: -154.726145 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.604 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: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -597.119289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.119289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.568772 (E_RNA) where: Base-Base interactions energy: -441.857 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.575 local terms energy: -155.137366 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -49.726 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: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -571.616412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.616412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.235776 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.000 local terms energy: -146.459982 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.619 (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: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -573.432520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.432520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.503166 (E_RNA) where: Base-Base interactions energy: -429.953 where: short stacking energy: -162.906 Base-Backbone interact. energy: -0.007 local terms energy: -143.663123 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -497.744064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.744064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.314718 (E_RNA) where: Base-Base interactions energy: -375.523 where: short stacking energy: -131.852 Base-Backbone interact. energy: -0.050 local terms energy: -125.162452 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -37.881 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -467.394054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.394054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.578953 (E_RNA) where: Base-Base interactions energy: -350.567 where: short stacking energy: -124.822 Base-Backbone interact. energy: -0.349 local terms energy: -121.662682 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -620.627159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.627159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.961356 (E_RNA) where: Base-Base interactions energy: -454.561 where: short stacking energy: -172.002 Base-Backbone interact. energy: -0.041 local terms energy: -166.358906 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -51.283 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: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -616.909294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.909294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.155206 (E_RNA) where: Base-Base interactions energy: -449.554 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.000 local terms energy: -167.600753 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -31.984 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.737 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: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -604.758084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.758084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.054497 (E_RNA) where: Base-Base interactions energy: -447.739 where: short stacking energy: -172.323 Base-Backbone interact. energy: -0.002 local terms energy: -157.508490 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -52.348 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -589.329469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.329469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.754039 (E_RNA) where: Base-Base interactions energy: -433.331 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.002 local terms energy: -156.421452 where: bonds (distance) C4'-P energy: -32.603 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -27.229 tors. eta vs tors. theta energy: -48.793 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: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -598.140979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.611951 (E_RNA) where: Base-Base interactions energy: -440.453 where: short stacking energy: -172.650 Base-Backbone interact. energy: -0.000 local terms energy: -158.158346 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -49.030 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: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -580.984407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.984407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.392580 (E_RNA) where: Base-Base interactions energy: -427.478 where: short stacking energy: -158.838 Base-Backbone interact. energy: -0.001 local terms energy: -153.913396 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -47.082 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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -583.856779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.856779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.320552 (E_RNA) where: Base-Base interactions energy: -434.705 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.002 local terms energy: -150.446017 where: bonds (distance) C4'-P energy: -26.191 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -563.693794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.693794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.953980 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.171 local terms energy: -146.988291 where: bonds (distance) C4'-P energy: -14.196 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -515.684800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.684800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.630728 (E_RNA) where: Base-Base interactions energy: -382.004 where: short stacking energy: -142.211 Base-Backbone interact. energy: 0.879 local terms energy: -135.506058 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -507.530165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.530165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.948275 (E_RNA) where: Base-Base interactions energy: -385.866 where: short stacking energy: -141.610 Base-Backbone interact. energy: -0.442 local terms energy: -121.640659 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -37.827 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: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -615.918851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.918851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.055704 (E_RNA) where: Base-Base interactions energy: -447.426 where: short stacking energy: -172.571 Base-Backbone interact. energy: -0.122 local terms energy: -168.507802 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -48.539 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: 227 Temperature: 0.950000 Total energy: -610.051574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.051574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.080585 (E_RNA) where: Base-Base interactions energy: -447.715 where: short stacking energy: -173.005 Base-Backbone interact. energy: -0.001 local terms energy: -162.364687 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -48.947 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: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -609.307577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.307577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.550420 (E_RNA) where: Base-Base interactions energy: -439.559 where: short stacking energy: -167.961 Base-Backbone interact. energy: -0.001 local terms energy: -169.990767 where: bonds (distance) C4'-P energy: -34.365 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -590.724842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.724842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.222691 (E_RNA) where: Base-Base interactions energy: -427.654 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.000 local terms energy: -163.568106 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -26.144 tors. eta vs tors. theta energy: -49.442 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: 5, replica: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -591.918209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.918209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.128411 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -166.109 Base-Backbone interact. energy: -0.042 local terms energy: -151.117204 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -586.893482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.893482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.226390 (E_RNA) where: Base-Base interactions energy: -428.094 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.000 local terms energy: -159.132436 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -582.260980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.260980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.469526 (E_RNA) where: Base-Base interactions energy: -428.115 where: short stacking energy: -157.067 Base-Backbone interact. energy: -0.001 local terms energy: -155.600123 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -581.311561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.311561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.820618 (E_RNA) where: Base-Base interactions energy: -429.926 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.001 local terms energy: -152.406262 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -524.162138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.162138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.925352 (E_RNA) where: Base-Base interactions energy: -395.105 where: short stacking energy: -146.438 Base-Backbone interact. energy: 1.092 local terms energy: -130.912401 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -35.747 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: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -491.755157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.755157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.514443 (E_RNA) where: Base-Base interactions energy: -374.414 where: short stacking energy: -129.717 Base-Backbone interact. energy: 0.228 local terms energy: -119.327805 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -38.522 Dist. restrs. and SS energy: 1.759 (S_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: 228 Temperature: 0.900000 Total energy: -617.622460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.622460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.690181 (E_RNA) where: Base-Base interactions energy: -457.320 where: short stacking energy: -172.123 Base-Backbone interact. energy: -0.084 local terms energy: -160.285855 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -614.356396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.356396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.437856 (E_RNA) where: Base-Base interactions energy: -449.273 where: short stacking energy: -172.422 Base-Backbone interact. energy: -0.005 local terms energy: -165.160595 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -603.292084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.292084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.689700 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -169.675 Base-Backbone interact. energy: -0.577 local terms energy: -160.160994 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -35.592 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -49.348 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: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -586.482130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.482130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.707967 (E_RNA) where: Base-Base interactions energy: -437.744 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.003 local terms energy: -148.960810 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -583.764787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.764787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.007773 (E_RNA) where: Base-Base interactions energy: -429.893 where: short stacking energy: -160.963 Base-Backbone interact. energy: -0.006 local terms energy: -155.071017 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -25.554 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -577.556319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.660224 (E_RNA) where: Base-Base interactions energy: -434.528 where: short stacking energy: -172.534 Base-Backbone interact. energy: -0.007 local terms energy: -143.125376 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -48.699 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -580.029159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.029159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.214695 (E_RNA) where: Base-Base interactions energy: -432.028 where: short stacking energy: -164.209 Base-Backbone interact. energy: -0.281 local terms energy: -147.905745 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -583.688597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.688597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.875386 (E_RNA) where: Base-Base interactions energy: -434.947 where: short stacking energy: -161.144 Base-Backbone interact. energy: -0.001 local terms energy: -148.927843 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -47.735 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: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -492.656921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.656921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.041438 (E_RNA) where: Base-Base interactions energy: -377.207 where: short stacking energy: -139.050 Base-Backbone interact. energy: 7.135 local terms energy: -122.968661 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -491.666146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.666146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.166354 (E_RNA) where: Base-Base interactions energy: -378.125 where: short stacking energy: -144.487 Base-Backbone interact. energy: -0.188 local terms energy: -117.852670 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 4.500 (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: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -612.203100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.203100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.391945 (E_RNA) where: Base-Base interactions energy: -447.082 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.289 local terms energy: -165.021302 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.239 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -612.777924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.777924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.187502 (E_RNA) where: Base-Base interactions energy: -455.485 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.001 local terms energy: -157.749096 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -26.821 tors. eta vs tors. theta energy: -51.994 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -602.271849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.271849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.424034 (E_RNA) where: Base-Base interactions energy: -441.792 where: short stacking energy: -172.523 Base-Backbone interact. energy: -0.004 local terms energy: -160.628080 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -49.765 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -587.717592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.717592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.761269 (E_RNA) where: Base-Base interactions energy: -447.009 where: short stacking energy: -167.293 Base-Backbone interact. energy: -0.330 local terms energy: -141.158031 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -584.552387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.552387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.937307 (E_RNA) where: Base-Base interactions energy: -429.363 where: short stacking energy: -160.929 Base-Backbone interact. energy: -0.006 local terms energy: -155.568158 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -582.655094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.655094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.235846 (E_RNA) where: Base-Base interactions energy: -428.566 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.630 local terms energy: -155.475195 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -573.958180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.958180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.098784 (E_RNA) where: Base-Base interactions energy: -429.639 where: short stacking energy: -167.643 Base-Backbone interact. energy: -0.293 local terms energy: -145.296450 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -566.164357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.164357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.373296 (E_RNA) where: Base-Base interactions energy: -436.332 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.001 local terms energy: -130.039557 where: bonds (distance) C4'-P energy: -12.404 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -48.344 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: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -492.140617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.140617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.104142 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -132.024 Base-Backbone interact. energy: -1.573 local terms energy: -134.603688 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -33.784 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -496.253501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.253501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.499060 (E_RNA) where: Base-Base interactions energy: -384.527 where: short stacking energy: -153.165 Base-Backbone interact. energy: 0.916 local terms energy: -114.887802 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -38.301 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -613.885217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.885217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.235362 (E_RNA) where: Base-Base interactions energy: -449.828 where: short stacking energy: -176.818 Base-Backbone interact. energy: -0.216 local terms energy: -164.191600 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -50.229 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: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -601.698836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.698836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.808264 (E_RNA) where: Base-Base interactions energy: -451.133 where: short stacking energy: -169.257 Base-Backbone interact. energy: -0.001 local terms energy: -150.674964 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -604.641866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.641866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.789553 (E_RNA) where: Base-Base interactions energy: -446.449 where: short stacking energy: -170.229 Base-Backbone interact. energy: -0.001 local terms energy: -158.339667 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.287 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -597.458000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.458000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.681017 (E_RNA) where: Base-Base interactions energy: -446.323 where: short stacking energy: -170.440 Base-Backbone interact. energy: -0.002 local terms energy: -151.356667 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -586.103946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.103946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.275764 (E_RNA) where: Base-Base interactions energy: -442.598 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.001 local terms energy: -144.645478 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -581.143359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.143359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.480538 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.075 local terms energy: -146.611820 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -579.113096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.606850 (E_RNA) where: Base-Base interactions energy: -421.748 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.218 local terms energy: -157.825911 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -559.738341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.738341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.295207 (E_RNA) where: Base-Base interactions energy: -421.006 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.001 local terms energy: -139.807132 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -493.354538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.354538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.044262 (E_RNA) where: Base-Base interactions energy: -377.780 where: short stacking energy: -139.124 Base-Backbone interact. energy: 1.989 local terms energy: -119.253936 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -37.769 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: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -495.580229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.580229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.031182 (E_RNA) where: Base-Base interactions energy: -374.840 where: short stacking energy: -140.239 Base-Backbone interact. energy: -0.369 local terms energy: -122.822471 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -39.599 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: 231 Temperature: 0.900000 Total energy: -622.614659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.614659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.749555 (E_RNA) where: Base-Base interactions energy: -454.027 where: short stacking energy: -174.523 Base-Backbone interact. energy: -0.004 local terms energy: -168.717914 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -51.995 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: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -606.524921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.524921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.602276 (E_RNA) where: Base-Base interactions energy: -445.831 where: short stacking energy: -173.075 Base-Backbone interact. energy: -0.008 local terms energy: -160.763970 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -609.685448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.685448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.057929 (E_RNA) where: Base-Base interactions energy: -444.779 where: short stacking energy: -179.074 Base-Backbone interact. energy: -0.003 local terms energy: -165.276404 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -51.425 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: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -596.257116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.257116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.723120 (E_RNA) where: Base-Base interactions energy: -442.524 where: short stacking energy: -171.016 Base-Backbone interact. energy: -0.013 local terms energy: -154.186308 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -48.352 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: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -583.190457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.190457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.298200 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.006 local terms energy: -159.405307 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -583.912692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.912692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.394494 (E_RNA) where: Base-Base interactions energy: -433.588 where: short stacking energy: -166.398 Base-Backbone interact. energy: -0.197 local terms energy: -150.609563 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -570.533691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.533691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.961705 (E_RNA) where: Base-Base interactions energy: -418.055 where: short stacking energy: -157.959 Base-Backbone interact. energy: -0.001 local terms energy: -152.906035 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -50.016 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: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -568.480894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.480894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.657968 (E_RNA) where: Base-Base interactions energy: -424.484 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.008 local terms energy: -145.720049 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -523.688234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.688234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.328005 (E_RNA) where: Base-Base interactions energy: -395.717 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.553 local terms energy: -128.058397 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -38.457 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: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -499.474304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.474304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.045441 (E_RNA) where: Base-Base interactions energy: -370.415 where: short stacking energy: -132.642 Base-Backbone interact. energy: 1.168 local terms energy: -130.799275 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -35.000 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -606.191411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.191411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.243281 (E_RNA) where: Base-Base interactions energy: -453.158 where: short stacking energy: -173.936 Base-Backbone interact. energy: -0.001 local terms energy: -153.084673 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -607.920117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.920117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.210702 (E_RNA) where: Base-Base interactions energy: -448.883 where: short stacking energy: -172.275 Base-Backbone interact. energy: -0.042 local terms energy: -159.285690 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -51.190 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: 232 Temperature: 1.000000 Total energy: -606.202659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.202659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.382322 (E_RNA) where: Base-Base interactions energy: -442.076 where: short stacking energy: -173.038 Base-Backbone interact. energy: -0.239 local terms energy: -164.067457 where: bonds (distance) C4'-P energy: -35.223 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -590.239751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.239751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.648576 (E_RNA) where: Base-Base interactions energy: -440.854 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.011 local terms energy: -149.783097 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -47.123 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: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -591.821503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.821503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.994004 (E_RNA) where: Base-Base interactions energy: -441.653 where: short stacking energy: -174.148 Base-Backbone interact. energy: -0.214 local terms energy: -150.191538 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -581.217089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.217089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.542746 (E_RNA) where: Base-Base interactions energy: -432.905 where: short stacking energy: -168.252 Base-Backbone interact. energy: 0.392 local terms energy: -149.030133 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -49.394 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: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -565.974898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.974898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.164080 (E_RNA) where: Base-Base interactions energy: -421.896 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.177 local terms energy: -145.876786 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -567.008264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.008264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.465797 (E_RNA) where: Base-Base interactions energy: -430.705 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.160 local terms energy: -136.601564 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -48.452 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -520.884153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.884153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.287658 (E_RNA) where: Base-Base interactions energy: -396.990 where: short stacking energy: -149.269 Base-Backbone interact. energy: 1.368 local terms energy: -125.665661 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -38.242 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: 10, replica: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -496.342852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.342852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.591936 (E_RNA) where: Base-Base interactions energy: -374.949 where: short stacking energy: -134.010 Base-Backbone interact. energy: -0.131 local terms energy: -122.512328 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -37.267 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: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -615.727489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.727489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.041939 (E_RNA) where: Base-Base interactions energy: -454.418 where: short stacking energy: -176.095 Base-Backbone interact. energy: -0.289 local terms energy: -161.335036 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -49.006 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: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -609.008832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.008832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.144331 (E_RNA) where: Base-Base interactions energy: -443.327 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.003 local terms energy: -165.814522 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.351 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -602.252680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.252680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.655068 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -171.767 Base-Backbone interact. energy: -0.001 local terms energy: -163.645454 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -50.921 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -604.827472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.827472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.915445 (E_RNA) where: Base-Base interactions energy: -441.814 where: short stacking energy: -167.198 Base-Backbone interact. energy: -0.001 local terms energy: -163.100292 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -585.938154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.938154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.223877 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -164.906 Base-Backbone interact. energy: -0.001 local terms energy: -154.534323 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -578.076683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.076683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.232602 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.011 local terms energy: -147.984620 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -577.197078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.197078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.608385 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -162.690 Base-Backbone interact. energy: -0.000 local terms energy: -156.210533 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -561.298799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.298799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.005547 (E_RNA) where: Base-Base interactions energy: -422.310 where: short stacking energy: -160.630 Base-Backbone interact. energy: -0.192 local terms energy: -139.503502 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -45.657 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: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -506.660916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.660916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.147564 (E_RNA) where: Base-Base interactions energy: -379.038 where: short stacking energy: -144.702 Base-Backbone interact. energy: 0.391 local terms energy: -128.499678 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -492.669227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.669227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.935183 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -134.761 Base-Backbone interact. energy: 0.399 local terms energy: -128.768611 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -35.824 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: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -614.218274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.218274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.317962 (E_RNA) where: Base-Base interactions energy: -450.980 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.003 local terms energy: -163.335479 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -48.364 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: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -602.925506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.925506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.006108 (E_RNA) where: Base-Base interactions energy: -440.075 where: short stacking energy: -165.570 Base-Backbone interact. energy: -0.001 local terms energy: -162.930545 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -601.778588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.778588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.958603 (E_RNA) where: Base-Base interactions energy: -442.753 where: short stacking energy: -172.082 Base-Backbone interact. energy: -0.157 local terms energy: -159.048436 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -600.288585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.288585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.671603 (E_RNA) where: Base-Base interactions energy: -440.735 where: short stacking energy: -172.152 Base-Backbone interact. energy: -0.630 local terms energy: -159.306543 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -582.382462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.382462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.984490 (E_RNA) where: Base-Base interactions energy: -425.132 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.007 local terms energy: -157.845470 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -49.328 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: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -584.294971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.294971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.648504 (E_RNA) where: Base-Base interactions energy: -432.010 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.001 local terms energy: -154.395850 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -581.378502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.378502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.885768 (E_RNA) where: Base-Base interactions energy: -421.389 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.239 local terms energy: -160.426423 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -563.747073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.747073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.909371 (E_RNA) where: Base-Base interactions energy: -418.260 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.005 local terms energy: -145.644258 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -21.092 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -49.676 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -513.746702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.746702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.361833 (E_RNA) where: Base-Base interactions energy: -389.031 where: short stacking energy: -140.748 Base-Backbone interact. energy: 0.431 local terms energy: -125.762277 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -498.846725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.846725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.548210 (E_RNA) where: Base-Base interactions energy: -371.294 where: short stacking energy: -137.058 Base-Backbone interact. energy: 1.609 local terms energy: -129.981665 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -618.414393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.414393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.552033 (E_RNA) where: Base-Base interactions energy: -451.377 where: short stacking energy: -175.101 Base-Backbone interact. energy: -0.003 local terms energy: -167.171925 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -48.732 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: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -611.294217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.294217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.339729 (E_RNA) where: Base-Base interactions energy: -451.587 where: short stacking energy: -172.602 Base-Backbone interact. energy: -0.000 local terms energy: -159.751944 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -599.791268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.791268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.065264 (E_RNA) where: Base-Base interactions energy: -436.144 where: short stacking energy: -168.842 Base-Backbone interact. energy: -0.011 local terms energy: -163.910891 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -589.873208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.873208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.064984 (E_RNA) where: Base-Base interactions energy: -439.115 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.004 local terms energy: -150.946057 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -592.775710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.775710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.895793 (E_RNA) where: Base-Base interactions energy: -441.002 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.001 local terms energy: -151.892807 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -48.872 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -583.888881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.888881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.064142 (E_RNA) where: Base-Base interactions energy: -433.469 where: short stacking energy: -160.614 Base-Backbone interact. energy: -0.042 local terms energy: -150.552378 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -51.680 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: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -569.286819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.758073 (E_RNA) where: Base-Base interactions energy: -432.911 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.006 local terms energy: -136.841589 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -50.482 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: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -558.070479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.070479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.405568 (E_RNA) where: Base-Base interactions energy: -415.836 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.001 local terms energy: -142.569294 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -48.661 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: 9, replica: 3 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -509.759330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.759330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.529184 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.371 local terms energy: -121.090779 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -509.790439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.790439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.167502 (E_RNA) where: Base-Base interactions energy: -376.916 where: short stacking energy: -140.377 Base-Backbone interact. energy: 1.740 local terms energy: -135.068401 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -614.039285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.039285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.189710 (E_RNA) where: Base-Base interactions energy: -445.591 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.124 local terms energy: -168.475042 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -607.816069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.816069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.977981 (E_RNA) where: Base-Base interactions energy: -443.096 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.001 local terms energy: -164.880628 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -51.260 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: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -599.764929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.764929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.932224 (E_RNA) where: Base-Base interactions energy: -449.415 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.249 local terms energy: -150.268205 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -48.160 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: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -592.205270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.205270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.219097 (E_RNA) where: Base-Base interactions energy: -445.244 where: short stacking energy: -170.492 Base-Backbone interact. energy: -0.001 local terms energy: -146.973720 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -49.286 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -596.659292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.659292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.883474 (E_RNA) where: Base-Base interactions energy: -439.679 where: short stacking energy: -171.207 Base-Backbone interact. energy: -0.003 local terms energy: -157.201931 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -52.054 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: 9 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -593.338231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.338231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.408590 (E_RNA) where: Base-Base interactions energy: -443.285 where: short stacking energy: -171.265 Base-Backbone interact. energy: -0.315 local terms energy: -149.809106 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -578.637360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.637360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.855184 (E_RNA) where: Base-Base interactions energy: -419.440 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.041 local terms energy: -159.384980 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -559.228154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.228154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.845481 (E_RNA) where: Base-Base interactions energy: -417.329 where: short stacking energy: -159.026 Base-Backbone interact. energy: -0.042 local terms energy: -142.474928 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -48.024 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: 9, replica: 3 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -507.213203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.213203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.824340 (E_RNA) where: Base-Base interactions energy: -387.356 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.243 local terms energy: -120.225355 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -36.001 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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -479.885073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.885073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.016513 (E_RNA) where: Base-Base interactions energy: -364.365 where: short stacking energy: -136.002 Base-Backbone interact. energy: -1.172 local terms energy: -117.559321 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -38.147 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -614.202167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.202167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.438029 (E_RNA) where: Base-Base interactions energy: -444.447 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.000 local terms energy: -169.990338 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -50.451 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: 237 Temperature: 0.950000 Total energy: -608.959384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.959384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.072838 (E_RNA) where: Base-Base interactions energy: -450.861 where: short stacking energy: -173.347 Base-Backbone interact. energy: -0.004 local terms energy: -158.208129 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -604.456009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.456009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.793573 (E_RNA) where: Base-Base interactions energy: -445.876 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.001 local terms energy: -158.916501 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -48.800 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: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -591.685336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.685336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.139891 (E_RNA) where: Base-Base interactions energy: -433.388 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.415 local terms energy: -158.337307 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -50.558 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -591.096848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.096848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.416648 (E_RNA) where: Base-Base interactions energy: -427.533 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.009 local terms energy: -163.874822 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -49.042 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: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -594.808819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.808819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.086170 (E_RNA) where: Base-Base interactions energy: -434.458 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.000 local terms energy: -160.628063 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.128 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: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -576.459929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.459929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.705625 (E_RNA) where: Base-Base interactions energy: -436.589 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.049 local terms energy: -140.067427 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -12.816 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -572.430984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.430984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.892395 (E_RNA) where: Base-Base interactions energy: -431.205 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.004 local terms energy: -141.683232 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -49.549 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: 9, replica: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -502.688533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.688533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.476505 (E_RNA) where: Base-Base interactions energy: -385.556 where: short stacking energy: -144.597 Base-Backbone interact. energy: -1.925 local terms energy: -116.995609 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -483.469632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.469632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.723249 (E_RNA) where: Base-Base interactions energy: -355.545 where: short stacking energy: -129.693 Base-Backbone interact. energy: 1.426 local terms energy: -136.262019 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.657 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -618.660757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.660757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.860074 (E_RNA) where: Base-Base interactions energy: -451.932 where: short stacking energy: -172.942 Base-Backbone interact. energy: -0.002 local terms energy: -166.926585 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -51.517 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: 238 Temperature: 0.950000 Total energy: -610.382437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.382437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.657240 (E_RNA) where: Base-Base interactions energy: -444.359 where: short stacking energy: -166.687 Base-Backbone interact. energy: -0.164 local terms energy: -166.134561 where: bonds (distance) C4'-P energy: -25.760 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -51.881 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: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -598.851578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.851578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.154979 (E_RNA) where: Base-Base interactions energy: -437.140 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.000 local terms energy: -162.466880 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -592.982944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.982944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.234214 (E_RNA) where: Base-Base interactions energy: -435.975 where: short stacking energy: -164.831 Base-Backbone interact. energy: -0.001 local terms energy: -157.257899 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.353 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -585.521917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.521917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.774581 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -167.585 Base-Backbone interact. energy: -0.001 local terms energy: -148.680744 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -578.416466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.416466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.591264 (E_RNA) where: Base-Base interactions energy: -432.438 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.008 local terms energy: -146.145567 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -49.013 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: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -571.925087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.925087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.125665 (E_RNA) where: Base-Base interactions energy: -418.547 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.710 local terms energy: -152.868841 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -49.986 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: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -561.931090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.931090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.221956 (E_RNA) where: Base-Base interactions energy: -418.791 where: short stacking energy: -163.860 Base-Backbone interact. energy: -0.004 local terms energy: -144.034295 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -495.168023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.168023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.759723 (E_RNA) where: Base-Base interactions energy: -388.058 where: short stacking energy: -144.966 Base-Backbone interact. energy: -0.569 local terms energy: -107.132300 where: bonds (distance) C4'-P energy: -13.149 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -37.605 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: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -509.450970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.450970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.730052 (E_RNA) where: Base-Base interactions energy: -397.830 where: short stacking energy: -152.232 Base-Backbone interact. energy: 1.262 local terms energy: -113.161566 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -622.046956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.046956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.321714 (E_RNA) where: Base-Base interactions energy: -454.930 where: short stacking energy: -173.344 Base-Backbone interact. energy: -0.003 local terms energy: -167.388717 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -48.137 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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -609.317209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.317209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.445686 (E_RNA) where: Base-Base interactions energy: -446.750 where: short stacking energy: -172.895 Base-Backbone interact. energy: -0.001 local terms energy: -165.114483 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -601.371081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.371081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.738585 (E_RNA) where: Base-Base interactions energy: -446.947 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.241 local terms energy: -154.550280 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -51.353 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: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -600.226348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.226348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.349324 (E_RNA) where: Base-Base interactions energy: -441.645 where: short stacking energy: -169.190 Base-Backbone interact. energy: -0.486 local terms energy: -158.218532 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -47.244 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: 6 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -597.794867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.794867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.995433 (E_RNA) where: Base-Base interactions energy: -442.077 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.043 local terms energy: -155.875561 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -51.500 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -585.526240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.526240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.658237 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.006 local terms energy: -157.427833 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -47.615 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: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -555.250046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.250046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.157509 (E_RNA) where: Base-Base interactions energy: -412.222 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.061 local terms energy: -143.874347 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -46.964 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: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -581.774788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.774788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.818836 (E_RNA) where: Base-Base interactions energy: -436.522 where: short stacking energy: -164.687 Base-Backbone interact. energy: 0.551 local terms energy: -146.623648 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -506.784294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.784294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.360981 (E_RNA) where: Base-Base interactions energy: -378.525 where: short stacking energy: -132.209 Base-Backbone interact. energy: -0.364 local terms energy: -133.471482 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -35.246 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: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -486.673060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.673060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.416431 (E_RNA) where: Base-Base interactions energy: -367.277 where: short stacking energy: -138.471 Base-Backbone interact. energy: 1.074 local terms energy: -123.933695 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.720 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -614.379358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.379358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.507210 (E_RNA) where: Base-Base interactions energy: -448.949 where: short stacking energy: -170.569 Base-Backbone interact. energy: -0.730 local terms energy: -164.828530 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.612 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -614.503039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.503039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.894551 (E_RNA) where: Base-Base interactions energy: -445.307 where: short stacking energy: -170.455 Base-Backbone interact. energy: -0.001 local terms energy: -169.587007 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -27.977 tors. eta vs tors. theta energy: -51.405 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -593.699665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.699665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.394923 (E_RNA) where: Base-Base interactions energy: -440.014 where: short stacking energy: -170.228 Base-Backbone interact. energy: -0.281 local terms energy: -154.100459 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -593.250555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.250555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.444787 (E_RNA) where: Base-Base interactions energy: -447.151 where: short stacking energy: -175.310 Base-Backbone interact. energy: -0.014 local terms energy: -146.280241 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.410 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: 240 Temperature: 1.100000 Total energy: -592.357915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.357915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.619039 (E_RNA) where: Base-Base interactions energy: -434.364 where: short stacking energy: -164.864 Base-Backbone interact. energy: -1.061 local terms energy: -157.194752 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -589.161031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.161031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358746 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.586 local terms energy: -160.895542 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -565.749474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.749474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.260376 (E_RNA) where: Base-Base interactions energy: -431.233 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.009 local terms energy: -136.692576 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -566.778800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.778800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385354 (E_RNA) where: Base-Base interactions energy: -419.160 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.143 local terms energy: -150.652676 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -48.920 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -508.188189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.188189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.359027 (E_RNA) where: Base-Base interactions energy: -376.883 where: short stacking energy: -149.560 Base-Backbone interact. energy: 2.149 local terms energy: -134.947734 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -506.688443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.688443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.063279 (E_RNA) where: Base-Base interactions energy: -383.258 where: short stacking energy: -136.982 Base-Backbone interact. energy: -0.468 local terms energy: -125.337292 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -13.406 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 2.375 (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: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -609.778186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.778186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.882062 (E_RNA) where: Base-Base interactions energy: -452.961 where: short stacking energy: -171.310 Base-Backbone interact. energy: -0.122 local terms energy: -156.798731 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -48.949 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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -601.432296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.432296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.698587 (E_RNA) where: Base-Base interactions energy: -442.333 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.575 local terms energy: -160.165579 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.266 (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: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -596.118604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.118604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.183566 (E_RNA) where: Base-Base interactions energy: -450.338 where: short stacking energy: -173.784 Base-Backbone interact. energy: -0.013 local terms energy: -145.832710 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -49.128 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -593.171617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.171617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.569584 (E_RNA) where: Base-Base interactions energy: -436.653 where: short stacking energy: -169.333 Base-Backbone interact. energy: -0.609 local terms energy: -156.307695 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -51.315 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: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -587.689981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.689981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.850773 (E_RNA) where: Base-Base interactions energy: -436.507 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.004 local terms energy: -151.340012 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -577.373065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.373065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.546823 (E_RNA) where: Base-Base interactions energy: -436.439 where: short stacking energy: -161.458 Base-Backbone interact. energy: -0.001 local terms energy: -141.106713 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -47.231 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: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -572.308331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.308331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.901400 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -155.196 Base-Backbone interact. energy: -0.296 local terms energy: -149.314881 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.593 (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: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -567.238108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.238108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.476319 (E_RNA) where: Base-Base interactions energy: -434.419 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.015 local terms energy: -133.042161 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -509.274724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.274724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.718913 (E_RNA) where: Base-Base interactions energy: -383.344 where: short stacking energy: -146.196 Base-Backbone interact. energy: 0.374 local terms energy: -128.591641 where: bonds (distance) C4'-P energy: -22.949 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -503.283970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.283970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.085962 (E_RNA) where: Base-Base interactions energy: -378.046 where: short stacking energy: -143.598 Base-Backbone interact. energy: 0.166 local terms energy: -126.205697 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -40.949 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: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -606.592395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.592395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.764673 (E_RNA) where: Base-Base interactions energy: -452.034 where: short stacking energy: -172.643 Base-Backbone interact. energy: -0.083 local terms energy: -154.647347 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -47.120 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: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -605.425559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.425559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.874711 (E_RNA) where: Base-Base interactions energy: -440.763 where: short stacking energy: -174.632 Base-Backbone interact. energy: -0.002 local terms energy: -165.110024 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -49.509 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: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -601.835259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.835259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.155163 (E_RNA) where: Base-Base interactions energy: -436.342 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.001 local terms energy: -165.812426 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -50.314 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: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -591.061500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.061500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.407117 (E_RNA) where: Base-Base interactions energy: -435.882 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.635 local terms energy: -154.889374 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.468 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: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -586.674805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.674805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819651 (E_RNA) where: Base-Base interactions energy: -441.014 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.002 local terms energy: -145.803581 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -573.462794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.462794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.813691 (E_RNA) where: Base-Base interactions energy: -429.976 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.158 local terms energy: -143.680245 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.753 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -567.992758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.992758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.473168 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.008 local terms energy: -138.809935 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -48.806 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: 4 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -567.407163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.407163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.299306 (E_RNA) where: Base-Base interactions energy: -425.811 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.018 local terms energy: -142.471046 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -48.163 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: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -514.240936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.240936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.446045 (E_RNA) where: Base-Base interactions energy: -386.956 where: short stacking energy: -146.385 Base-Backbone interact. energy: 4.477 local terms energy: -132.967152 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -41.688 Dist. restrs. and SS energy: 1.205 (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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -529.800064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.800064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.254057 (E_RNA) where: Base-Base interactions energy: -396.407 where: short stacking energy: -136.056 Base-Backbone interact. energy: 2.081 local terms energy: -136.928078 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -633.094973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.094973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.523802 (E_RNA) where: Base-Base interactions energy: -457.904 where: short stacking energy: -177.057 Base-Backbone interact. energy: -0.631 local terms energy: -174.988432 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -52.225 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: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -607.152490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.152490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.464736 (E_RNA) where: Base-Base interactions energy: -450.807 where: short stacking energy: -174.519 Base-Backbone interact. energy: -0.004 local terms energy: -156.654317 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -599.246474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.246474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.413298 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -164.017 Base-Backbone interact. energy: -0.122 local terms energy: -163.598704 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -595.321638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.321638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.609022 (E_RNA) where: Base-Base interactions energy: -439.533 where: short stacking energy: -171.406 Base-Backbone interact. energy: -0.044 local terms energy: -156.032948 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -50.898 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: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -574.650241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.650241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.995858 (E_RNA) where: Base-Base interactions energy: -434.794 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.375 local terms energy: -139.826496 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -48.530 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: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -576.394775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.394775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.831363 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -162.903 Base-Backbone interact. energy: 1.558 local terms energy: -154.404471 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -563.936207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.156781 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.232 local terms energy: -147.507300 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -504.328464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.328464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.115818 (E_RNA) where: Base-Base interactions energy: -381.598 where: short stacking energy: -142.471 Base-Backbone interact. energy: 1.057 local terms energy: -124.575475 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -558.985438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.985438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.329355 (E_RNA) where: Base-Base interactions energy: -414.445 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.002 local terms energy: -144.882340 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -494.604808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.604808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.600588 (E_RNA) where: Base-Base interactions energy: -378.459 where: short stacking energy: -139.539 Base-Backbone interact. energy: 0.576 local terms energy: -118.917157 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -617.472938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.472938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.776427 (E_RNA) where: Base-Base interactions energy: -455.875 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.000 local terms energy: -162.342860 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -608.086442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.086442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.341009 (E_RNA) where: Base-Base interactions energy: -449.478 where: short stacking energy: -174.077 Base-Backbone interact. energy: -0.011 local terms energy: -158.851936 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -50.846 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: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -602.354503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.354503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.433741 (E_RNA) where: Base-Base interactions energy: -442.360 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.280 local terms energy: -160.794066 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -608.269502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.269502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.543839 (E_RNA) where: Base-Base interactions energy: -448.169 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.157 local terms energy: -160.217457 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -579.983307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.983307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.355971 (E_RNA) where: Base-Base interactions energy: -433.609 where: short stacking energy: -166.432 Base-Backbone interact. energy: 0.900 local terms energy: -147.646714 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -48.820 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: 244 Temperature: 1.150000 Total energy: -577.407420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.407420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593547 (E_RNA) where: Base-Base interactions energy: -433.754 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.033 local terms energy: -143.806045 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -563.948149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.948149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.102915 (E_RNA) where: Base-Base interactions energy: -418.721 where: short stacking energy: -158.032 Base-Backbone interact. energy: -0.745 local terms energy: -144.636937 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -46.481 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -494.938163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.938163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.598406 (E_RNA) where: Base-Base interactions energy: -368.709 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.240 local terms energy: -130.649069 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -497.764383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.764383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.161027 (E_RNA) where: Base-Base interactions energy: -370.916 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.109 local terms energy: -130.481268 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -562.108174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.108174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.572680 (E_RNA) where: Base-Base interactions energy: -423.424 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.003 local terms energy: -139.146433 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -619.584877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.584877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.842160 (E_RNA) where: Base-Base interactions energy: -452.167 where: short stacking energy: -172.596 Base-Backbone interact. energy: -0.010 local terms energy: -167.664855 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -52.414 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: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -609.614139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.614139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.315778 (E_RNA) where: Base-Base interactions energy: -452.672 where: short stacking energy: -175.657 Base-Backbone interact. energy: -0.002 local terms energy: -157.642099 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -50.680 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: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -604.110942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.110942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.215947 (E_RNA) where: Base-Base interactions energy: -443.342 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.001 local terms energy: -161.193306 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -53.946 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -601.972693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.972693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.127551 (E_RNA) where: Base-Base interactions energy: -443.563 where: short stacking energy: -170.449 Base-Backbone interact. energy: -0.165 local terms energy: -158.399278 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -596.763831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.763831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.929853 (E_RNA) where: Base-Base interactions energy: -437.221 where: short stacking energy: -167.872 Base-Backbone interact. energy: -0.001 local terms energy: -159.707961 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -579.786313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.786313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.246192 (E_RNA) where: Base-Base interactions energy: -430.051 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.005 local terms energy: -150.190346 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -50.060 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: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -573.632278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.632278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.997646 (E_RNA) where: Base-Base interactions energy: -423.252 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.012 local terms energy: -150.733526 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -508.026008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.026008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.484688 (E_RNA) where: Base-Base interactions energy: -375.597 where: short stacking energy: -142.862 Base-Backbone interact. energy: -0.214 local terms energy: -135.218976 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -493.376694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.376694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.777022 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -136.383 Base-Backbone interact. energy: 0.701 local terms energy: -112.454877 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -31.778 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: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -512.013250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.013250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.361911 (E_RNA) where: Base-Base interactions energy: -375.573 where: short stacking energy: -136.091 Base-Backbone interact. energy: -0.329 local terms energy: -137.862843 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 1.349 (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: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -617.727447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.727447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.929720 (E_RNA) where: Base-Base interactions energy: -452.580 where: short stacking energy: -176.263 Base-Backbone interact. energy: -0.002 local terms energy: -165.348061 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -50.422 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -609.187991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.187991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.322090 (E_RNA) where: Base-Base interactions energy: -450.138 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.518 local terms energy: -159.720653 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -603.991079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.991079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.169545 (E_RNA) where: Base-Base interactions energy: -437.966 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.656 local terms energy: -165.547807 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -51.817 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: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -598.069403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.069403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.609683 (E_RNA) where: Base-Base interactions energy: -442.606 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.212 local terms energy: -158.269668 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -596.466528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.466528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630609 (E_RNA) where: Base-Base interactions energy: -440.922 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.001 local terms energy: -155.708001 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -27.092 tors. eta vs tors. theta energy: -50.146 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: 246 Temperature: 1.150000 Total energy: -572.845529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.845529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.332551 (E_RNA) where: Base-Base interactions energy: -420.267 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.122 local terms energy: -152.944068 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -46.413 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: 7, replica: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -569.562259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.562259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.800585 (E_RNA) where: Base-Base interactions energy: -429.132 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.039 local terms energy: -140.629765 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -47.513 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: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -493.947712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.947712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.565076 (E_RNA) where: Base-Base interactions energy: -363.242 where: short stacking energy: -141.185 Base-Backbone interact. energy: -0.580 local terms energy: -132.758381 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 2.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -552.460783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.460783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.139726 (E_RNA) where: Base-Base interactions energy: -400.921 where: short stacking energy: -149.358 Base-Backbone interact. energy: -0.004 local terms energy: -152.849467 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -500.166033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.166033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.075559 (E_RNA) where: Base-Base interactions energy: -372.197 where: short stacking energy: -141.955 Base-Backbone interact. energy: 0.958 local terms energy: -133.836680 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -42.439 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -619.934725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.934725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.959275 (E_RNA) where: Base-Base interactions energy: -449.576 where: short stacking energy: -169.169 Base-Backbone interact. energy: -0.001 local terms energy: -170.464995 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -606.024953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.024953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.796057 (E_RNA) where: Base-Base interactions energy: -448.989 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.005 local terms energy: -158.050969 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -600.760350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.760350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.194932 (E_RNA) where: Base-Base interactions energy: -440.253 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.165 local terms energy: -160.776848 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.934 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: 4, replica: 9 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -590.032876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.032876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.486490 (E_RNA) where: Base-Base interactions energy: -434.127 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.001 local terms energy: -156.357781 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -51.058 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: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -593.303762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.303762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.487537 (E_RNA) where: Base-Base interactions energy: -438.634 where: short stacking energy: -168.978 Base-Backbone interact. energy: -0.002 local terms energy: -155.850689 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -567.434317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.785062 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -152.227 Base-Backbone interact. energy: -0.356 local terms energy: -153.497451 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -48.313 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: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -566.505605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.505605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.651100 (E_RNA) where: Base-Base interactions energy: -433.738 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.022 local terms energy: -132.891171 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -548.691302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.691302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.824671 (E_RNA) where: Base-Base interactions energy: -414.773 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.002 local terms energy: -134.050556 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -488.767610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.767610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.732469 (E_RNA) where: Base-Base interactions energy: -373.787 where: short stacking energy: -135.440 Base-Backbone interact. energy: -0.095 local terms energy: -115.850628 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -474.548019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.548019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.356926 (E_RNA) where: Base-Base interactions energy: -356.746 where: short stacking energy: -117.054 Base-Backbone interact. energy: -0.022 local terms energy: -118.588420 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.809 (S_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: 248 Temperature: 0.900000 Total energy: -619.251782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.251782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.506513 (E_RNA) where: Base-Base interactions energy: -447.328 where: short stacking energy: -171.614 Base-Backbone interact. energy: -0.003 local terms energy: -172.175989 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -51.882 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: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -616.360832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.360832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.506489 (E_RNA) where: Base-Base interactions energy: -448.902 where: short stacking energy: -172.055 Base-Backbone interact. energy: -0.001 local terms energy: -167.603739 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -51.287 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: 9 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -598.645967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.645967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.854063 (E_RNA) where: Base-Base interactions energy: -439.657 where: short stacking energy: -167.943 Base-Backbone interact. energy: -0.015 local terms energy: -159.182349 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -50.833 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: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -591.941806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.941806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.332041 (E_RNA) where: Base-Base interactions energy: -445.421 where: short stacking energy: -168.734 Base-Backbone interact. energy: -0.242 local terms energy: -146.669138 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -50.720 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: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -581.486445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.486445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.743434 (E_RNA) where: Base-Base interactions energy: -426.903 where: short stacking energy: -164.859 Base-Backbone interact. energy: -0.014 local terms energy: -154.826774 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -588.783367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.783367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.114066 (E_RNA) where: Base-Base interactions energy: -444.601 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.004 local terms energy: -144.849210 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -565.186916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.186916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.742698 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -161.972 Base-Backbone interact. energy: -0.006 local terms energy: -142.321028 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -562.000947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.000947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.157212 (E_RNA) where: Base-Base interactions energy: -414.705 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.009 local terms energy: -147.442558 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -48.628 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: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -516.542993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.542993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.272666 (E_RNA) where: Base-Base interactions energy: -378.903 where: short stacking energy: -135.136 Base-Backbone interact. energy: -1.833 local terms energy: -136.536646 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -481.971371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.971371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.205015 (E_RNA) where: Base-Base interactions energy: -366.958 where: short stacking energy: -137.915 Base-Backbone interact. energy: 0.938 local terms energy: -121.185257 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -615.438500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.438500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.728829 (E_RNA) where: Base-Base interactions energy: -446.806 where: short stacking energy: -175.445 Base-Backbone interact. energy: -0.001 local terms energy: -168.921357 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.686 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -605.425996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.425996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.597747 (E_RNA) where: Base-Base interactions energy: -460.066 where: short stacking energy: -177.703 Base-Backbone interact. energy: -0.001 local terms energy: -145.530348 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -51.574 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: 249 Temperature: 1.000000 Total energy: -608.245763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.245763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.412920 (E_RNA) where: Base-Base interactions energy: -439.024 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.280 local terms energy: -169.514224 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -30.794 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -582.363387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.363387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.792343 (E_RNA) where: Base-Base interactions energy: -434.330 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.058 local terms energy: -148.405048 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -48.148 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: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -597.426643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.426643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.668898 (E_RNA) where: Base-Base interactions energy: -442.156 where: short stacking energy: -169.606 Base-Backbone interact. energy: -0.123 local terms energy: -155.586766 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -571.842911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.842911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.986781 (E_RNA) where: Base-Base interactions energy: -424.143 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.001 local terms energy: -147.842509 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -578.770345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.770345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.868882 (E_RNA) where: Base-Base interactions energy: -429.762 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.009 local terms energy: -149.536115 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -48.847 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -542.694079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.694079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.289275 (E_RNA) where: Base-Base interactions energy: -406.056 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.047 local terms energy: -137.185861 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -46.589 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: 9, replica: 3 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -507.057651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.057651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.319897 (E_RNA) where: Base-Base interactions energy: -376.593 where: short stacking energy: -138.329 Base-Backbone interact. energy: 0.929 local terms energy: -132.655668 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -483.926108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.926108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.226491 (E_RNA) where: Base-Base interactions energy: -356.870 where: short stacking energy: -134.788 Base-Backbone interact. energy: -0.956 local terms energy: -127.400709 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -38.571 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: 1, replica: 8 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -631.308596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.308596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.397317 (E_RNA) where: Base-Base interactions energy: -458.619 where: short stacking energy: -177.313 Base-Backbone interact. energy: -0.002 local terms energy: -173.024419 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -610.093359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.093359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.319750 (E_RNA) where: Base-Base interactions energy: -444.220 where: short stacking energy: -171.371 Base-Backbone interact. energy: -0.002 local terms energy: -166.097369 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -584.002926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.002926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.543380 (E_RNA) where: Base-Base interactions energy: -432.648 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.121 local terms energy: -151.774391 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.540 (S_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: 250 Temperature: 1.050000 Total energy: -604.294628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.294628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.400516 (E_RNA) where: Base-Base interactions energy: -441.376 where: short stacking energy: -163.417 Base-Backbone interact. energy: -0.814 local terms energy: -166.861033 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -52.900 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -588.849124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.849124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.894189 (E_RNA) where: Base-Base interactions energy: -435.743 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.011 local terms energy: -153.140995 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -591.140881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.140881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.390380 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -167.708 Base-Backbone interact. energy: -0.004 local terms energy: -154.718891 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -548.605145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.605145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.079523 (E_RNA) where: Base-Base interactions energy: -409.260 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.011 local terms energy: -139.808525 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -44.882 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: 250 Temperature: 1.250000 Total energy: -561.220657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.220657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.378630 (E_RNA) where: Base-Base interactions energy: -414.421 where: short stacking energy: -155.147 Base-Backbone interact. energy: -0.049 local terms energy: -147.519495 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -518.002731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.002731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.246233 (E_RNA) where: Base-Base interactions energy: -378.207 where: short stacking energy: -151.599 Base-Backbone interact. energy: 0.846 local terms energy: -141.885012 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 1.244 (S_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: 250 Temperature: 1.350000 Total energy: -502.677208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.677208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.413584 (E_RNA) where: Base-Base interactions energy: -385.830 where: short stacking energy: -136.954 Base-Backbone interact. energy: -0.460 local terms energy: -119.124318 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 2.736 (S_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: 251 Temperature: 0.900000 Total energy: -619.486580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.486580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.610321 (E_RNA) where: Base-Base interactions energy: -449.058 where: short stacking energy: -175.186 Base-Backbone interact. energy: -0.042 local terms energy: -171.531035 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -28.570 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -599.052432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.052432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.134315 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.030 local terms energy: -158.304624 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -602.212450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.212450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.417715 (E_RNA) where: Base-Base interactions energy: -446.244 where: short stacking energy: -175.343 Base-Backbone interact. energy: -0.004 local terms energy: -156.169058 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -48.648 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -599.164720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.164720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.523561 (E_RNA) where: Base-Base interactions energy: -442.289 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.005 local terms energy: -158.934063 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.705 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -590.666120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.666120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.798066 (E_RNA) where: Base-Base interactions energy: -437.023 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.634 local terms energy: -153.140478 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -583.787192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.787192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.127824 (E_RNA) where: Base-Base interactions energy: -434.176 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.001 local terms energy: -149.950529 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -29.162 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -49.080 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: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -563.857429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.857429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.429283 (E_RNA) where: Base-Base interactions energy: -422.238 where: short stacking energy: -158.025 Base-Backbone interact. energy: -0.002 local terms energy: -142.188499 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -48.199 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: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -568.332700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.332700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.561395 (E_RNA) where: Base-Base interactions energy: -428.059 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.008 local terms energy: -140.494437 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -50.328 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: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -504.358174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.358174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.639079 (E_RNA) where: Base-Base interactions energy: -371.023 where: short stacking energy: -131.074 Base-Backbone interact. energy: 4.572 local terms energy: -138.187648 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -508.906141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.906141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.069236 (E_RNA) where: Base-Base interactions energy: -363.903 where: short stacking energy: -136.208 Base-Backbone interact. energy: -0.499 local terms energy: -146.667445 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -617.003510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.003510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.156048 (E_RNA) where: Base-Base interactions energy: -456.062 where: short stacking energy: -175.128 Base-Backbone interact. energy: -0.041 local terms energy: -161.053261 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -52.158 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -603.412952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.412952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.587050 (E_RNA) where: Base-Base interactions energy: -443.720 where: short stacking energy: -169.447 Base-Backbone interact. energy: -0.043 local terms energy: -159.824592 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -50.039 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -604.135842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.135842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.266522 (E_RNA) where: Base-Base interactions energy: -447.348 where: short stacking energy: -173.375 Base-Backbone interact. energy: -0.003 local terms energy: -156.915230 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -595.502228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.502228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.705538 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.002 local terms energy: -165.657509 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -593.429398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.429398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.902769 (E_RNA) where: Base-Base interactions energy: -436.673 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.001 local terms energy: -157.228493 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.743 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: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -579.888017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.888017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.209729 (E_RNA) where: Base-Base interactions energy: -438.086 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.211 local terms energy: -141.912451 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -48.345 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -552.879502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.879502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184453 (E_RNA) where: Base-Base interactions energy: -424.470 where: short stacking energy: -165.623 Base-Backbone interact. energy: -0.016 local terms energy: -128.699094 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -43.059 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -576.256911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.256911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.778731 (E_RNA) where: Base-Base interactions energy: -433.017 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.003 local terms energy: -144.427727 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -517.117634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.117634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.138142 (E_RNA) where: Base-Base interactions energy: -385.033 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.471 local terms energy: -134.771117 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -490.505066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.505066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.977048 (E_RNA) where: Base-Base interactions energy: -377.864 where: short stacking energy: -140.056 Base-Backbone interact. energy: 0.942 local terms energy: -117.055156 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 3.472 (S_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: 253 Temperature: 0.900000 Total energy: -615.742130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.742130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.058909 (E_RNA) where: Base-Base interactions energy: -449.601 where: short stacking energy: -174.794 Base-Backbone interact. energy: -0.239 local terms energy: -166.218852 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -49.116 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: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -610.754716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.754716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.856672 (E_RNA) where: Base-Base interactions energy: -450.351 where: short stacking energy: -175.561 Base-Backbone interact. energy: -0.000 local terms energy: -160.505588 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -49.008 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: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -600.166132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.166132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.540262 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.004 local terms energy: -164.342359 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -50.553 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: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -586.940275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.473476 (E_RNA) where: Base-Base interactions energy: -437.905 where: short stacking energy: -166.475 Base-Backbone interact. energy: 1.379 local terms energy: -150.947865 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -49.142 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: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -593.225907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.560980 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -167.541 Base-Backbone interact. energy: -0.124 local terms energy: -162.262840 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -52.937 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -587.616443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.616443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.036614 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.289 local terms energy: -157.416634 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -552.132486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.132486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.433858 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.309 local terms energy: -131.573301 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -49.736 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: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -522.750186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.750186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.302821 (E_RNA) where: Base-Base interactions energy: -387.591 where: short stacking energy: -144.863 Base-Backbone interact. energy: -0.283 local terms energy: -138.480204 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -565.053876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.053876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.238501 (E_RNA) where: Base-Base interactions energy: -428.913 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.001 local terms energy: -137.264190 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -484.067286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.067286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.659743 (E_RNA) where: Base-Base interactions energy: -366.118 where: short stacking energy: -137.650 Base-Backbone interact. energy: 0.423 local terms energy: -123.964395 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 5.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -621.272304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.272304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.287789 (E_RNA) where: Base-Base interactions energy: -456.046 where: short stacking energy: -174.272 Base-Backbone interact. energy: -0.000 local terms energy: -165.241517 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -606.916714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.916714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.049611 (E_RNA) where: Base-Base interactions energy: -445.189 where: short stacking energy: -170.525 Base-Backbone interact. energy: -0.001 local terms energy: -161.859560 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -48.020 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -604.085090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.085090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.252074 (E_RNA) where: Base-Base interactions energy: -450.582 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.000 local terms energy: -153.669426 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -48.547 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: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -595.800811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.800811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.955507 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.024 local terms energy: -162.977834 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -597.789233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.789233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.246163 (E_RNA) where: Base-Base interactions energy: -431.933 where: short stacking energy: -166.270 Base-Backbone interact. energy: 1.612 local terms energy: -168.006117 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.457 (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: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -582.504645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.504645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.789486 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.001 local terms energy: -145.098206 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -524.166479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.166479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.568055 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.452 local terms energy: -139.382952 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -556.816762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.816762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.362468 (E_RNA) where: Base-Base interactions energy: -422.921 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.018 local terms energy: -134.423472 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -47.982 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -556.030002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.030002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465495 (E_RNA) where: Base-Base interactions energy: -408.238 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.001 local terms energy: -149.424737 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -34.515 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -48.978 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -482.093383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.093383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.595778 (E_RNA) where: Base-Base interactions energy: -360.526 where: short stacking energy: -132.989 Base-Backbone interact. energy: 0.440 local terms energy: -124.509966 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -38.991 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: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -609.473064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.473064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.635075 (E_RNA) where: Base-Base interactions energy: -444.806 where: short stacking energy: -170.820 Base-Backbone interact. energy: -0.001 local terms energy: -164.827934 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -609.441872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.441872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.665894 (E_RNA) where: Base-Base interactions energy: -446.796 where: short stacking energy: -170.683 Base-Backbone interact. energy: -0.001 local terms energy: -162.868436 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -601.635210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.635210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.081936 (E_RNA) where: Base-Base interactions energy: -443.039 where: short stacking energy: -168.772 Base-Backbone interact. energy: -0.012 local terms energy: -159.031468 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -51.255 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: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -598.337089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.337089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.700040 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.001 local terms energy: -155.371178 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -50.079 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -589.730410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.730410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.389496 (E_RNA) where: Base-Base interactions energy: -437.391 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.001 local terms energy: -152.997009 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -589.911080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.911080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077674 (E_RNA) where: Base-Base interactions energy: -428.891 where: short stacking energy: -157.754 Base-Backbone interact. energy: -0.005 local terms energy: -161.181996 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -51.384 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: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -524.676108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.676108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.054752 (E_RNA) where: Base-Base interactions energy: -387.700 where: short stacking energy: -140.022 Base-Backbone interact. energy: 4.621 local terms energy: -142.950444 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.379 (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: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -563.660711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.660711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.184606 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.291 local terms energy: -149.971761 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -559.061843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.061843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.573193 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -165.276 Base-Backbone interact. energy: -0.010 local terms energy: -134.249120 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -473.450213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.450213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.838817 (E_RNA) where: Base-Base interactions energy: -373.263 where: short stacking energy: -132.670 Base-Backbone interact. energy: -0.226 local terms energy: -103.349971 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -34.104 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -616.045854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.045854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.151202 (E_RNA) where: Base-Base interactions energy: -455.120 where: short stacking energy: -174.376 Base-Backbone interact. energy: -0.289 local terms energy: -160.742097 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -50.086 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: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -610.497808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.497808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.872720 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -175.146 Base-Backbone interact. energy: -0.280 local terms energy: -164.520098 where: bonds (distance) C4'-P energy: -27.320 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -48.972 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: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -600.009210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.009210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.170307 (E_RNA) where: Base-Base interactions energy: -449.112 where: short stacking energy: -172.210 Base-Backbone interact. energy: -0.007 local terms energy: -151.051249 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -594.572439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.572439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.981697 (E_RNA) where: Base-Base interactions energy: -437.420 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.403 local terms energy: -157.158690 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.950 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: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -593.546604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.546604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.667461 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.001 local terms energy: -159.416128 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -580.476286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.476286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.702696 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.001 local terms energy: -148.253657 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -583.546316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.546316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.939959 (E_RNA) where: Base-Base interactions energy: -430.413 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.005 local terms energy: -153.903659 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -536.351624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.351624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.062729 (E_RNA) where: Base-Base interactions energy: -393.928 where: short stacking energy: -146.208 Base-Backbone interact. energy: 0.592 local terms energy: -143.726049 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -39.311 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: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -555.353926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.353926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898917 (E_RNA) where: Base-Base interactions energy: -415.477 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.001 local terms energy: -140.671519 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -457.385429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.385429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.794390 (E_RNA) where: Base-Base interactions energy: -351.494 where: short stacking energy: -124.418 Base-Backbone interact. energy: -0.305 local terms energy: -108.527425 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -621.512732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.512732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.586683 (E_RNA) where: Base-Base interactions energy: -456.364 where: short stacking energy: -173.324 Base-Backbone interact. energy: -0.001 local terms energy: -165.221443 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -51.793 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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -599.914847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.914847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.099742 (E_RNA) where: Base-Base interactions energy: -444.408 where: short stacking energy: -174.956 Base-Backbone interact. energy: -0.002 local terms energy: -156.307864 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -600.156537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.156537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.393951 (E_RNA) where: Base-Base interactions energy: -434.326 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.004 local terms energy: -166.064208 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.268 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: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -588.487892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.487892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.937897 (E_RNA) where: Base-Base interactions energy: -438.797 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.469 local terms energy: -149.671602 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -50.335 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: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -590.675493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.675493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.796797 (E_RNA) where: Base-Base interactions energy: -441.161 where: short stacking energy: -169.870 Base-Backbone interact. energy: -0.289 local terms energy: -151.600856 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -588.240487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.240487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.514353 (E_RNA) where: Base-Base interactions energy: -433.765 where: short stacking energy: -166.811 Base-Backbone interact. energy: -0.002 local terms energy: -154.746883 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.596 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: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -585.283418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.283418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358011 (E_RNA) where: Base-Base interactions energy: -438.851 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.004 local terms energy: -146.503232 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -46.606 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -568.102533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.102533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.508241 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -161.344 Base-Backbone interact. energy: 1.175 local terms energy: -148.843519 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.789 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: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -517.903241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.903241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.535215 (E_RNA) where: Base-Base interactions energy: -382.663 where: short stacking energy: -134.265 Base-Backbone interact. energy: 1.319 local terms energy: -137.191293 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -43.180 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: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -499.230578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.230578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.967137 (E_RNA) where: Base-Base interactions energy: -370.196 where: short stacking energy: -135.896 Base-Backbone interact. energy: 0.199 local terms energy: -132.970354 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -603.639831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.639831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.846442 (E_RNA) where: Base-Base interactions energy: -443.423 where: short stacking energy: -167.134 Base-Backbone interact. energy: -0.252 local terms energy: -160.171542 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -609.987938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.987938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.084365 (E_RNA) where: Base-Base interactions energy: -449.725 where: short stacking energy: -172.311 Base-Backbone interact. energy: -0.575 local terms energy: -159.783936 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.841 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: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -603.747279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.747279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.914801 (E_RNA) where: Base-Base interactions energy: -435.071 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.006 local terms energy: -168.838161 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -604.613947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.613947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.968850 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -174.494 Base-Backbone interact. energy: -0.157 local terms energy: -159.672857 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.215 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -578.971549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.971549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.230086 (E_RNA) where: Base-Base interactions energy: -436.383 where: short stacking energy: -168.295 Base-Backbone interact. energy: -0.004 local terms energy: -142.843579 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -46.691 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: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -588.139054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.139054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260422 (E_RNA) where: Base-Base interactions energy: -429.987 where: short stacking energy: -159.350 Base-Backbone interact. energy: -0.011 local terms energy: -158.262807 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -577.672293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.672293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.065211 (E_RNA) where: Base-Base interactions energy: -435.346 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.215 local terms energy: -142.503683 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -49.125 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: 6 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -564.289720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.289720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760169 (E_RNA) where: Base-Base interactions energy: -425.355 where: short stacking energy: -160.281 Base-Backbone interact. energy: -0.011 local terms energy: -139.394618 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -47.176 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: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -500.567615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.567615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.362238 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -136.411 Base-Backbone interact. energy: -0.696 local terms energy: -133.772804 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -35.807 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: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -514.079860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.079860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.529560 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -142.225 Base-Backbone interact. energy: -0.017 local terms energy: -127.359440 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -43.831 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: 1, replica: 8 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -604.533507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.533507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.886989 (E_RNA) where: Base-Base interactions energy: -443.856 where: short stacking energy: -170.721 Base-Backbone interact. energy: -0.007 local terms energy: -162.076891 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -610.090232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.090232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.267511 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -171.821 Base-Backbone interact. energy: -0.312 local terms energy: -167.418169 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -51.709 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: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -607.308742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.308742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.480936 (E_RNA) where: Base-Base interactions energy: -443.829 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.241 local terms energy: -163.411058 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -50.038 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: 7 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -597.465199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.465199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.786297 (E_RNA) where: Base-Base interactions energy: -439.618 where: short stacking energy: -173.664 Base-Backbone interact. energy: -0.001 local terms energy: -158.166711 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -51.120 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -582.329768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.329768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.678585 (E_RNA) where: Base-Base interactions energy: -430.738 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.001 local terms energy: -151.939627 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -583.972770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.972770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.437414 (E_RNA) where: Base-Base interactions energy: -431.757 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.002 local terms energy: -152.678656 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -49.318 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: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -571.419300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.419300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.242920 (E_RNA) where: Base-Base interactions energy: -416.951 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.882 local terms energy: -155.181851 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -572.398063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.398063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.816562 (E_RNA) where: Base-Base interactions energy: -425.731 where: short stacking energy: -163.887 Base-Backbone interact. energy: -0.018 local terms energy: -147.260328 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -498.552905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.552905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.806517 (E_RNA) where: Base-Base interactions energy: -379.224 where: short stacking energy: -142.527 Base-Backbone interact. energy: 0.289 local terms energy: -123.872139 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -535.931907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.931907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.739193 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.102 local terms energy: -130.935646 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -611.315270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.315270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.519821 (E_RNA) where: Base-Base interactions energy: -449.742 where: short stacking energy: -175.063 Base-Backbone interact. energy: -0.002 local terms energy: -162.062284 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -609.443458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.443458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.769078 (E_RNA) where: Base-Base interactions energy: -450.734 where: short stacking energy: -171.813 Base-Backbone interact. energy: -0.001 local terms energy: -159.034244 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.970 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: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -607.558864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.558864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.862572 (E_RNA) where: Base-Base interactions energy: -442.506 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.156 local terms energy: -165.199635 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -52.079 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: 260 Temperature: 1.050000 Total energy: -604.040819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.040819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.268695 (E_RNA) where: Base-Base interactions energy: -446.251 where: short stacking energy: -174.517 Base-Backbone interact. energy: -0.014 local terms energy: -158.003962 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -50.025 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: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -582.341649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.341649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.646211 (E_RNA) where: Base-Base interactions energy: -439.200 where: short stacking energy: -168.827 Base-Backbone interact. energy: -0.010 local terms energy: -143.876347 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -18.621 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -571.517024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.517024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.970969 (E_RNA) where: Base-Base interactions energy: -425.831 where: short stacking energy: -159.509 Base-Backbone interact. energy: -0.001 local terms energy: -146.160338 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -584.188346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.188346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.311480 (E_RNA) where: Base-Base interactions energy: -438.583 where: short stacking energy: -164.015 Base-Backbone interact. energy: -0.004 local terms energy: -146.955784 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -562.253941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.253941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.611791 (E_RNA) where: Base-Base interactions energy: -420.198 where: short stacking energy: -157.799 Base-Backbone interact. energy: -0.010 local terms energy: -143.048093 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -569.185738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.185738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.281670 (E_RNA) where: Base-Base interactions energy: -432.845 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.001 local terms energy: -136.556560 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -46.585 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -486.614715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.614715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.065602 (E_RNA) where: Base-Base interactions energy: -361.520 where: short stacking energy: -133.569 Base-Backbone interact. energy: 0.147 local terms energy: -129.692199 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -40.004 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -614.737472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.737472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.833960 (E_RNA) where: Base-Base interactions energy: -456.132 where: short stacking energy: -171.961 Base-Backbone interact. energy: -0.000 local terms energy: -159.217837 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -609.508749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.508749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.542985 (E_RNA) where: Base-Base interactions energy: -451.189 where: short stacking energy: -172.473 Base-Backbone interact. energy: -0.415 local terms energy: -157.938476 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -602.507967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.507967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.961285 (E_RNA) where: Base-Base interactions energy: -443.426 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.122 local terms energy: -159.413613 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -598.863102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.863102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.930086 (E_RNA) where: Base-Base interactions energy: -443.657 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.000 local terms energy: -155.272311 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -592.319230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.319230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.623999 (E_RNA) where: Base-Base interactions energy: -435.863 where: short stacking energy: -161.537 Base-Backbone interact. energy: -0.000 local terms energy: -156.760351 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -49.714 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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -578.508488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.508488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.973754 (E_RNA) where: Base-Base interactions energy: -428.526 where: short stacking energy: -169.980 Base-Backbone interact. energy: -0.588 local terms energy: -150.290569 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -568.968900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.968900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.271910 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.509 local terms energy: -144.834386 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -563.649857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.649857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.562929 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.006 local terms energy: -147.911371 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -547.997937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.997937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.344492 (E_RNA) where: Base-Base interactions energy: -413.080 where: short stacking energy: -147.120 Base-Backbone interact. energy: -0.064 local terms energy: -135.623666 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -43.411 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -501.147583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.147583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.200247 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -147.155 Base-Backbone interact. energy: -0.254 local terms energy: -124.585880 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -38.577 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: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -617.952364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.952364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.039824 (E_RNA) where: Base-Base interactions energy: -454.516 where: short stacking energy: -176.783 Base-Backbone interact. energy: -0.211 local terms energy: -163.313090 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.925 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -610.987531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.987531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.170215 (E_RNA) where: Base-Base interactions energy: -454.494 where: short stacking energy: -172.790 Base-Backbone interact. energy: -0.003 local terms energy: -157.106710 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -607.067034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.067034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174315 (E_RNA) where: Base-Base interactions energy: -448.437 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.001 local terms energy: -158.737131 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -47.875 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: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -594.875377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.875377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.069658 (E_RNA) where: Base-Base interactions energy: -442.543 where: short stacking energy: -171.605 Base-Backbone interact. energy: -0.129 local terms energy: -152.397268 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -47.520 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: 262 Temperature: 1.100000 Total energy: -594.668899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.668899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.856910 (E_RNA) where: Base-Base interactions energy: -452.683 where: short stacking energy: -171.035 Base-Backbone interact. energy: -0.003 local terms energy: -143.842462 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -582.597204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.597204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.085656 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -161.087 Base-Backbone interact. energy: -0.001 local terms energy: -154.603268 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -51.477 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: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -564.272239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.272239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.682875 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.001 local terms energy: -144.952260 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -552.645169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.645169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.289255 (E_RNA) where: Base-Base interactions energy: -416.130 where: short stacking energy: -149.628 Base-Backbone interact. energy: -0.003 local terms energy: -140.580804 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.424 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -556.035440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.035440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.439575 (E_RNA) where: Base-Base interactions energy: -408.456 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.129 local terms energy: -147.854011 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -46.923 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: 10, replica: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -503.991748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.991748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.773890 (E_RNA) where: Base-Base interactions energy: -386.859 where: short stacking energy: -141.618 Base-Backbone interact. energy: 1.201 local terms energy: -119.116215 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -36.689 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: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -614.718722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.718722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.888317 (E_RNA) where: Base-Base interactions energy: -452.907 where: short stacking energy: -176.356 Base-Backbone interact. energy: -0.004 local terms energy: -161.976605 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -603.657771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.790551 (E_RNA) where: Base-Base interactions energy: -448.294 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.006 local terms energy: -155.491026 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -597.001864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.001864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.389636 (E_RNA) where: Base-Base interactions energy: -439.972 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.000 local terms energy: -158.420098 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -598.269006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.269006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.950329 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -167.560 Base-Backbone interact. energy: -0.001 local terms energy: -161.890384 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -51.078 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -589.119790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.119790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.214872 (E_RNA) where: Base-Base interactions energy: -432.225 where: short stacking energy: -165.264 Base-Backbone interact. energy: -0.001 local terms energy: -156.989313 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.727 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: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -580.880973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.880973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.091602 (E_RNA) where: Base-Base interactions energy: -434.743 where: short stacking energy: -165.781 Base-Backbone interact. energy: -0.002 local terms energy: -146.346773 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -23.660 tors. eta vs tors. theta energy: -48.465 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: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -578.907497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.907497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.182471 (E_RNA) where: Base-Base interactions energy: -426.454 where: short stacking energy: -164.115 Base-Backbone interact. energy: -0.001 local terms energy: -152.727532 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -568.741725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.741725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.115173 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.002 local terms energy: -144.705319 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -49.403 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -547.574683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.574683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.017913 (E_RNA) where: Base-Base interactions energy: -417.711 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.008 local terms energy: -131.717777 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -496.819152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.819152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.395351 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -145.507 Base-Backbone interact. energy: 3.910 local terms energy: -116.264169 where: bonds (distance) C4'-P energy: -8.341 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -618.220234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.220234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.316237 (E_RNA) where: Base-Base interactions energy: -451.866 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.000 local terms energy: -166.449604 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -52.065 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: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -595.030056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.030056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.211629 (E_RNA) where: Base-Base interactions energy: -446.548 where: short stacking energy: -171.270 Base-Backbone interact. energy: -0.000 local terms energy: -148.662820 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -604.403755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.403755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.759373 (E_RNA) where: Base-Base interactions energy: -444.224 where: short stacking energy: -173.636 Base-Backbone interact. energy: -0.004 local terms energy: -160.676462 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -596.123622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.123622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.390066 (E_RNA) where: Base-Base interactions energy: -439.736 where: short stacking energy: -170.456 Base-Backbone interact. energy: 1.118 local terms energy: -158.262931 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -582.769404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.769404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.033579 (E_RNA) where: Base-Base interactions energy: -424.659 where: short stacking energy: -171.387 Base-Backbone interact. energy: -0.000 local terms energy: -160.051301 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -588.658268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.658268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.844353 (E_RNA) where: Base-Base interactions energy: -434.857 where: short stacking energy: -168.526 Base-Backbone interact. energy: -0.588 local terms energy: -153.399126 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -572.318728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.318728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.907302 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -164.323 Base-Backbone interact. energy: -0.125 local terms energy: -146.685302 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -560.849808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.849808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.146283 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.065 local terms energy: -149.334811 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -526.912685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.912685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.373011 (E_RNA) where: Base-Base interactions energy: -397.252 where: short stacking energy: -147.925 Base-Backbone interact. energy: 5.328 local terms energy: -135.784697 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -554.193533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.193533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.477264 (E_RNA) where: Base-Base interactions energy: -420.038 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.571 local terms energy: -133.868699 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -615.320443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.320443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.453992 (E_RNA) where: Base-Base interactions energy: -451.298 where: short stacking energy: -172.683 Base-Backbone interact. energy: -0.001 local terms energy: -164.155349 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -50.283 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: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -611.754579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.754579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.056300 (E_RNA) where: Base-Base interactions energy: -449.520 where: short stacking energy: -171.815 Base-Backbone interact. energy: -0.015 local terms energy: -164.389129 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -598.847291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.847291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.007308 (E_RNA) where: Base-Base interactions energy: -441.227 where: short stacking energy: -166.523 Base-Backbone interact. energy: -0.001 local terms energy: -157.779313 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -599.265803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.265803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.521140 (E_RNA) where: Base-Base interactions energy: -432.206 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.001 local terms energy: -167.996169 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -587.471193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.471193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.804138 (E_RNA) where: Base-Base interactions energy: -436.949 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.244 local terms energy: -151.646746 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -573.988636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.988636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.420719 (E_RNA) where: Base-Base interactions energy: -427.869 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.006 local terms energy: -146.545222 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -580.066422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.066422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.377645 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.042 local terms energy: -151.258693 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -526.714649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.714649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.323713 (E_RNA) where: Base-Base interactions energy: -397.195 where: short stacking energy: -142.581 Base-Backbone interact. energy: 0.510 local terms energy: -130.638613 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -39.397 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: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -565.974398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.974398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574379 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -163.044 Base-Backbone interact. energy: 0.175 local terms energy: -152.372583 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -48.092 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: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -543.813194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.813194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.410853 (E_RNA) where: Base-Base interactions energy: -404.406 where: short stacking energy: -152.296 Base-Backbone interact. energy: -0.001 local terms energy: -140.016372 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -612.880132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.880132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.124565 (E_RNA) where: Base-Base interactions energy: -445.758 where: short stacking energy: -173.586 Base-Backbone interact. energy: -0.185 local terms energy: -167.283512 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -615.881293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.881293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.067801 (E_RNA) where: Base-Base interactions energy: -455.101 where: short stacking energy: -173.668 Base-Backbone interact. energy: -0.004 local terms energy: -160.963557 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -49.891 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: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -600.658272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.658272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.996296 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -169.773 Base-Backbone interact. energy: -0.239 local terms energy: -160.643515 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -48.945 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: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -592.353395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.353395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.818197 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -168.002 Base-Backbone interact. energy: -0.000 local terms energy: -156.826696 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.892 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -582.717715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.717715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.297062 (E_RNA) where: Base-Base interactions energy: -430.998 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.000 local terms energy: -152.298241 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -47.223 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: 6, replica: 8 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -571.980015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.980015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.144702 (E_RNA) where: Base-Base interactions energy: -421.606 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.025 local terms energy: -152.630209 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -580.896300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.896300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.045604 (E_RNA) where: Base-Base interactions energy: -444.541 where: short stacking energy: -166.351 Base-Backbone interact. energy: -0.001 local terms energy: -136.503228 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -512.879156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.879156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.424320 (E_RNA) where: Base-Base interactions energy: -395.912 where: short stacking energy: -152.269 Base-Backbone interact. energy: 5.361 local terms energy: -122.873162 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -42.319 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: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -565.580879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.580879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.891526 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.000 local terms energy: -144.307496 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -547.711599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.711599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.019577 (E_RNA) where: Base-Base interactions energy: -412.881 where: short stacking energy: -155.186 Base-Backbone interact. energy: -0.133 local terms energy: -135.005168 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -616.738354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.738354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.830730 (E_RNA) where: Base-Base interactions energy: -453.321 where: short stacking energy: -176.969 Base-Backbone interact. energy: -0.272 local terms energy: -165.011315 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.773 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -610.179585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.179585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.709594 (E_RNA) where: Base-Base interactions energy: -447.151 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.240 local terms energy: -163.318777 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -51.221 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: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -597.314590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.314590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.496993 (E_RNA) where: Base-Base interactions energy: -435.711 where: short stacking energy: -169.162 Base-Backbone interact. energy: -0.001 local terms energy: -161.785546 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.767 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: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -588.114192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.114192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.223185 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.289 local terms energy: -150.118610 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -47.151 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: 267 Temperature: 1.100000 Total energy: -587.590393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.590393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.727601 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -165.575 Base-Backbone interact. energy: -0.005 local terms energy: -159.180362 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -584.053111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.053111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.262717 (E_RNA) where: Base-Base interactions energy: -430.045 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.006 local terms energy: -154.370426 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -576.054668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.054668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.204662 (E_RNA) where: Base-Base interactions energy: -427.913 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.002 local terms energy: -149.631465 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -564.131001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.131001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.146563 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.001 local terms energy: -146.789619 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 1.016 (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: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -521.561610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.561610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.177283 (E_RNA) where: Base-Base interactions energy: -392.616 where: short stacking energy: -149.279 Base-Backbone interact. energy: 0.680 local terms energy: -130.241766 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -40.071 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: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -545.517997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.517997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.234753 (E_RNA) where: Base-Base interactions energy: -415.410 where: short stacking energy: -161.824 Base-Backbone interact. energy: -0.010 local terms energy: -130.997927 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -617.868720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.868720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.019163 (E_RNA) where: Base-Base interactions energy: -451.997 where: short stacking energy: -175.706 Base-Backbone interact. energy: -0.000 local terms energy: -166.021428 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -607.215059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.215059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.399593 (E_RNA) where: Base-Base interactions energy: -444.201 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.240 local terms energy: -163.027002 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -595.227149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.227149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.570270 (E_RNA) where: Base-Base interactions energy: -437.601 where: short stacking energy: -166.977 Base-Backbone interact. energy: -0.280 local terms energy: -157.689518 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -48.189 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: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -606.640420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.640420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.743810 (E_RNA) where: Base-Base interactions energy: -447.315 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.001 local terms energy: -159.426901 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -49.886 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -591.034921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.034921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.687092 (E_RNA) where: Base-Base interactions energy: -431.990 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.319 local terms energy: -160.178165 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -577.636999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.636999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.299349 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.003 local terms energy: -142.040101 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -48.328 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: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -560.331361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.331361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.615952 (E_RNA) where: Base-Base interactions energy: -420.107 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.001 local terms energy: -140.507726 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -567.342320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.342320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.462116 (E_RNA) where: Base-Base interactions energy: -431.348 where: short stacking energy: -166.030 Base-Backbone interact. energy: -0.002 local terms energy: -136.111903 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -564.625539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.625539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.658759 (E_RNA) where: Base-Base interactions energy: -412.990 where: short stacking energy: -148.459 Base-Backbone interact. energy: -0.001 local terms energy: -151.668298 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -524.691850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.691850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.118229 (E_RNA) where: Base-Base interactions energy: -391.877 where: short stacking energy: -149.014 Base-Backbone interact. energy: 2.121 local terms energy: -135.362672 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -614.733474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.733474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.101246 (E_RNA) where: Base-Base interactions energy: -446.664 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.001 local terms energy: -168.436409 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -26.800 tors. eta vs tors. theta energy: -50.699 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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -605.091532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.091532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.439132 (E_RNA) where: Base-Base interactions energy: -444.509 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.002 local terms energy: -161.419863 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -27.258 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -604.190088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.190088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.407910 (E_RNA) where: Base-Base interactions energy: -446.829 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.001 local terms energy: -157.578628 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -50.014 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: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -594.263506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.263506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.435252 (E_RNA) where: Base-Base interactions energy: -445.314 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.016 local terms energy: -149.104877 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -47.841 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: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -582.153836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.153836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.762160 (E_RNA) where: Base-Base interactions energy: -429.544 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.042 local terms energy: -154.561542 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -580.559471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.559471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.742900 (E_RNA) where: Base-Base interactions energy: -425.104 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.009 local terms energy: -155.630112 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -576.995671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.995671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.148061 (E_RNA) where: Base-Base interactions energy: -432.618 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.010 local terms energy: -144.520498 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -567.320387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.320387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758888 (E_RNA) where: Base-Base interactions energy: -417.862 where: short stacking energy: -160.471 Base-Backbone interact. energy: -0.044 local terms energy: -149.966107 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -567.203716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.203716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.422379 (E_RNA) where: Base-Base interactions energy: -415.129 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.011 local terms energy: -152.281835 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -503.111513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.111513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.608587 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -136.125 Base-Backbone interact. energy: -0.725 local terms energy: -118.100102 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -617.431493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.431493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.511378 (E_RNA) where: Base-Base interactions energy: -453.917 where: short stacking energy: -170.599 Base-Backbone interact. energy: -0.122 local terms energy: -163.629824 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -612.515370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.515370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.629488 (E_RNA) where: Base-Base interactions energy: -453.567 where: short stacking energy: -176.802 Base-Backbone interact. energy: -0.689 local terms energy: -158.373890 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -51.083 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -609.025635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.025635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.340102 (E_RNA) where: Base-Base interactions energy: -449.173 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.042 local terms energy: -160.125060 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -51.315 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: 270 Temperature: 1.050000 Total energy: -598.393166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.393166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.502366 (E_RNA) where: Base-Base interactions energy: -445.897 where: short stacking energy: -167.075 Base-Backbone interact. energy: -0.001 local terms energy: -152.604601 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -48.188 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: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -578.598492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.598492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.160502 (E_RNA) where: Base-Base interactions energy: -432.404 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.126 local terms energy: -146.629881 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -49.700 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: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -578.456532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.456532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.911131 (E_RNA) where: Base-Base interactions energy: -426.569 where: short stacking energy: -165.013 Base-Backbone interact. energy: -0.007 local terms energy: -153.372080 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -577.168435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.168435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.702665 (E_RNA) where: Base-Base interactions energy: -422.792 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.334 local terms energy: -154.638058 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -48.152 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -562.183893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.183893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.710518 (E_RNA) where: Base-Base interactions energy: -415.131 where: short stacking energy: -162.129 Base-Backbone interact. energy: -0.041 local terms energy: -147.538092 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -48.607 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: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -561.316303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.316303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.747711 (E_RNA) where: Base-Base interactions energy: -426.988 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.037 local terms energy: -134.722321 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -46.590 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: 10, replica: 3 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -507.798274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.798274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.363334 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -146.778 Base-Backbone interact. energy: 0.240 local terms energy: -118.171137 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -39.878 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: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -616.138435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.138435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.334070 (E_RNA) where: Base-Base interactions energy: -449.337 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.001 local terms energy: -167.362951 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -608.640565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.640565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.839232 (E_RNA) where: Base-Base interactions energy: -444.817 where: short stacking energy: -171.735 Base-Backbone interact. energy: -0.170 local terms energy: -163.852238 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.873 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: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -600.441047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.441047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.479543 (E_RNA) where: Base-Base interactions energy: -443.691 where: short stacking energy: -171.879 Base-Backbone interact. energy: -0.004 local terms energy: -157.055699 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.038 (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: 271 Temperature: 1.050000 Total energy: -605.967091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.967091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.225653 (E_RNA) where: Base-Base interactions energy: -442.737 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.001 local terms energy: -163.487277 where: bonds (distance) C4'-P energy: -30.632 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -51.019 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: 271 Temperature: 1.100000 Total energy: -592.192238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.288356 (E_RNA) where: Base-Base interactions energy: -439.443 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.134 local terms energy: -152.710848 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -580.967205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.967205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.513312 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -161.125 Base-Backbone interact. energy: 0.445 local terms energy: -151.803973 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -576.123027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.123027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.483090 (E_RNA) where: Base-Base interactions energy: -427.311 where: short stacking energy: -161.041 Base-Backbone interact. energy: -0.002 local terms energy: -151.709584 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -35.513 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -559.109740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.109740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.552881 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.239 local terms energy: -142.604492 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -48.087 Dist. restrs. and SS energy: 0.443 (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: 271 Temperature: 1.300000 Total energy: -568.791037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.791037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.989727 (E_RNA) where: Base-Base interactions energy: -428.424 where: short stacking energy: -166.825 Base-Backbone interact. energy: -0.624 local terms energy: -139.941905 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -48.357 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: 10, replica: 3 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -516.823556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.823556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.260132 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -147.204 Base-Backbone interact. energy: 0.463 local terms energy: -126.718603 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -39.441 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: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -609.244732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.244732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.592295 (E_RNA) where: Base-Base interactions energy: -448.084 where: short stacking energy: -169.013 Base-Backbone interact. energy: -0.239 local terms energy: -161.270007 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.284 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: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -617.123331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.123331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.261816 (E_RNA) where: Base-Base interactions energy: -446.390 where: short stacking energy: -173.918 Base-Backbone interact. energy: -0.000 local terms energy: -170.871684 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -52.082 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: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -593.396286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.396286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.599703 (E_RNA) where: Base-Base interactions energy: -442.529 where: short stacking energy: -171.740 Base-Backbone interact. energy: -0.175 local terms energy: -150.895565 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -602.176926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.176926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.427862 (E_RNA) where: Base-Base interactions energy: -444.510 where: short stacking energy: -175.091 Base-Backbone interact. energy: -0.045 local terms energy: -159.720631 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -580.745956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.745956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.002630 (E_RNA) where: Base-Base interactions energy: -430.812 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.001 local terms energy: -154.295053 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -52.252 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.105 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -589.163288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.163288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287570 (E_RNA) where: Base-Base interactions energy: -431.979 where: short stacking energy: -160.416 Base-Backbone interact. energy: 0.201 local terms energy: -157.509598 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -569.097960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.097960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.514932 (E_RNA) where: Base-Base interactions energy: -439.723 where: short stacking energy: -167.883 Base-Backbone interact. energy: -0.008 local terms energy: -129.783720 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -4.666 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -50.099 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: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -566.027262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.027262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.255399 (E_RNA) where: Base-Base interactions energy: -429.738 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.003 local terms energy: -136.842619 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -486.187575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.187575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.329532 (E_RNA) where: Base-Base interactions energy: -372.966 where: short stacking energy: -133.605 Base-Backbone interact. energy: -0.260 local terms energy: -114.103918 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -538.434901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.434901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.912712 (E_RNA) where: Base-Base interactions energy: -406.750 where: short stacking energy: -155.158 Base-Backbone interact. energy: -0.285 local terms energy: -132.988918 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -620.504394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.504394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.513309 (E_RNA) where: Base-Base interactions energy: -457.274 where: short stacking energy: -172.376 Base-Backbone interact. energy: -0.401 local terms energy: -162.839085 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -608.676898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.676898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.783504 (E_RNA) where: Base-Base interactions energy: -443.550 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.009 local terms energy: -165.224444 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -604.258342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.258342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.465737 (E_RNA) where: Base-Base interactions energy: -438.141 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.279 local terms energy: -166.432772 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -595.847894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.847894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.020920 (E_RNA) where: Base-Base interactions energy: -442.674 where: short stacking energy: -173.640 Base-Backbone interact. energy: -0.002 local terms energy: -154.167579 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -37.076 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -53.068 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -589.098845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.098845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.353489 (E_RNA) where: Base-Base interactions energy: -430.600 where: short stacking energy: -164.425 Base-Backbone interact. energy: -0.001 local terms energy: -158.941310 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -569.790528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.790528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.537031 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.002 local terms energy: -143.471689 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.532 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: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -568.934660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.934660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.095927 (E_RNA) where: Base-Base interactions energy: -423.131 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.576 local terms energy: -145.489361 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.161 (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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -556.718541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.718541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.454385 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.005 local terms energy: -134.505444 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -47.715 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: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -506.162662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.162662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.739052 (E_RNA) where: Base-Base interactions energy: -383.728 where: short stacking energy: -137.413 Base-Backbone interact. energy: -1.135 local terms energy: -122.876223 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -572.981428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.981428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.189972 (E_RNA) where: Base-Base interactions energy: -422.339 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.002 local terms energy: -150.849650 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.947 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: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -615.958726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.958726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.008052 (E_RNA) where: Base-Base interactions energy: -448.893 where: short stacking energy: -173.707 Base-Backbone interact. energy: -0.001 local terms energy: -167.114375 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -607.092657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.092657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.212126 (E_RNA) where: Base-Base interactions energy: -453.482 where: short stacking energy: -171.345 Base-Backbone interact. energy: -0.001 local terms energy: -153.729543 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -51.352 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: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -599.018087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.018087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.313435 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.560 local terms energy: -157.808205 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -598.690177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.690177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.097410 (E_RNA) where: Base-Base interactions energy: -437.928 where: short stacking energy: -172.677 Base-Backbone interact. energy: -0.213 local terms energy: -161.211758 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -595.791869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.791869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.179710 (E_RNA) where: Base-Base interactions energy: -433.504 where: short stacking energy: -164.210 Base-Backbone interact. energy: -0.015 local terms energy: -162.660815 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -573.459750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.459750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.598784 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -162.279 Base-Backbone interact. energy: -0.003 local terms energy: -143.057174 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -570.045404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.045404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.592022 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.003 local terms energy: -145.141971 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -571.709705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.709705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.117245 (E_RNA) where: Base-Base interactions energy: -427.551 where: short stacking energy: -159.661 Base-Backbone interact. energy: 1.905 local terms energy: -146.471408 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -48.425 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -571.716086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.716086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.257032 (E_RNA) where: Base-Base interactions energy: -430.289 where: short stacking energy: -166.747 Base-Backbone interact. energy: -0.003 local terms energy: -142.186362 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -504.237925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.237925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.421480 (E_RNA) where: Base-Base interactions energy: -377.342 where: short stacking energy: -134.723 Base-Backbone interact. energy: 0.590 local terms energy: -128.669833 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 1.184 (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: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -615.924041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.924041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.992443 (E_RNA) where: Base-Base interactions energy: -444.729 where: short stacking energy: -170.606 Base-Backbone interact. energy: -0.000 local terms energy: -171.327039 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -52.386 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -603.897884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.897884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079559 (E_RNA) where: Base-Base interactions energy: -450.775 where: short stacking energy: -173.074 Base-Backbone interact. energy: 0.396 local terms energy: -154.186107 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -601.138376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.138376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.360528 (E_RNA) where: Base-Base interactions energy: -447.245 where: short stacking energy: -173.522 Base-Backbone interact. energy: -0.002 local terms energy: -154.113610 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -48.903 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -585.418805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.418805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.674720 (E_RNA) where: Base-Base interactions energy: -445.737 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.005 local terms energy: -140.711456 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -590.882996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.882996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.071907 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.015 local terms energy: -152.555011 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -571.026566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.026566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.148625 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.002 local terms energy: -144.036139 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -583.305193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.305193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.683264 (E_RNA) where: Base-Base interactions energy: -423.128 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.182 local terms energy: -160.373379 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -47.122 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -561.925362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.925362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.431593 (E_RNA) where: Base-Base interactions energy: -432.444 where: short stacking energy: -160.139 Base-Backbone interact. energy: 1.936 local terms energy: -131.922777 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -550.429130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.429130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.694492 (E_RNA) where: Base-Base interactions energy: -422.498 where: short stacking energy: -157.078 Base-Backbone interact. energy: -0.158 local terms energy: -128.038728 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -474.841322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.841322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.422320 (E_RNA) where: Base-Base interactions energy: -354.349 where: short stacking energy: -123.727 Base-Backbone interact. energy: -0.924 local terms energy: -121.149317 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 1.581 (S_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: 276 Temperature: 0.900000 Total energy: -611.562141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.562141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.885259 (E_RNA) where: Base-Base interactions energy: -444.401 where: short stacking energy: -173.561 Base-Backbone interact. energy: -0.001 local terms energy: -167.482717 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.618 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: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -610.850362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.850362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.018169 (E_RNA) where: Base-Base interactions energy: -440.733 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.000 local terms energy: -170.285177 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -52.382 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: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -601.521052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.521052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.795450 (E_RNA) where: Base-Base interactions energy: -449.895 where: short stacking energy: -172.680 Base-Backbone interact. energy: -0.043 local terms energy: -151.857112 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -600.223065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.223065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.380051 (E_RNA) where: Base-Base interactions energy: -444.779 where: short stacking energy: -176.237 Base-Backbone interact. energy: -0.174 local terms energy: -155.427119 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -580.356727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.356727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.626112 (E_RNA) where: Base-Base interactions energy: -434.496 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.002 local terms energy: -146.128349 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -589.427091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.427091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.858613 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -167.711 Base-Backbone interact. energy: -0.023 local terms energy: -165.961820 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.270 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -573.914654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.914654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.735576 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.117 local terms energy: -155.377335 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -566.409414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.409414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.898231 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.042 local terms energy: -150.859613 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -46.897 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: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -560.861593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.861593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.958335 (E_RNA) where: Base-Base interactions energy: -418.057 where: short stacking energy: -153.236 Base-Backbone interact. energy: 3.233 local terms energy: -146.134759 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -488.167410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.167410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.027621 (E_RNA) where: Base-Base interactions energy: -370.523 where: short stacking energy: -129.406 Base-Backbone interact. energy: 4.811 local terms energy: -125.315065 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 2.860 (S_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: 277 Temperature: 0.900000 Total energy: -614.619609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.619609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.692261 (E_RNA) where: Base-Base interactions energy: -448.862 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.000 local terms energy: -166.403060 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -613.527174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.527174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.672502 (E_RNA) where: Base-Base interactions energy: -448.724 where: short stacking energy: -171.155 Base-Backbone interact. energy: -0.001 local terms energy: -165.482374 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -605.961465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.961465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.284939 (E_RNA) where: Base-Base interactions energy: -447.437 where: short stacking energy: -172.799 Base-Backbone interact. energy: -0.001 local terms energy: -158.847351 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -49.579 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: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -587.912774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.912774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.056858 (E_RNA) where: Base-Base interactions energy: -438.105 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.001 local terms energy: -149.983600 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -596.408377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.408377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.666793 (E_RNA) where: Base-Base interactions energy: -443.773 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.017 local terms energy: -152.876651 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -594.284659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.284659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.379708 (E_RNA) where: Base-Base interactions energy: -434.076 where: short stacking energy: -167.386 Base-Backbone interact. energy: -0.006 local terms energy: -161.041130 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -570.310463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.310463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.594514 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -167.940 Base-Backbone interact. energy: -0.594 local terms energy: -140.094704 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -48.710 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: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -569.093216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.511965 (E_RNA) where: Base-Base interactions energy: -423.813 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.388 local terms energy: -145.595168 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -565.658086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.658086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979451 (E_RNA) where: Base-Base interactions energy: -423.247 where: short stacking energy: -160.653 Base-Backbone interact. energy: -0.002 local terms energy: -142.731088 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -489.599831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.599831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.647919 (E_RNA) where: Base-Base interactions energy: -364.369 where: short stacking energy: -133.697 Base-Backbone interact. energy: -0.415 local terms energy: -126.864187 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -39.701 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: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -619.744623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.744623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.055974 (E_RNA) where: Base-Base interactions energy: -449.576 where: short stacking energy: -175.159 Base-Backbone interact. energy: -0.158 local terms energy: -170.322884 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -33.693 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -26.309 tors. eta vs tors. theta energy: -50.496 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: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -609.308577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.308577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.470203 (E_RNA) where: Base-Base interactions energy: -447.003 where: short stacking energy: -172.511 Base-Backbone interact. energy: -0.252 local terms energy: -162.215254 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -51.068 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: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -601.237034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.237034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.357622 (E_RNA) where: Base-Base interactions energy: -439.180 where: short stacking energy: -164.598 Base-Backbone interact. energy: -0.003 local terms energy: -162.241494 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -603.591102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.591102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.782931 (E_RNA) where: Base-Base interactions energy: -445.702 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.000 local terms energy: -159.685382 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -51.446 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -595.314207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.314207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.512178 (E_RNA) where: Base-Base interactions energy: -442.889 where: short stacking energy: -169.397 Base-Backbone interact. energy: -0.226 local terms energy: -155.810567 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.413 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -583.862478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.862478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.094943 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.000 local terms energy: -154.486461 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -588.946832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.946832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.276410 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.019 local terms energy: -160.318943 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.924 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: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -564.471893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.471893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.584974 (E_RNA) where: Base-Base interactions energy: -427.482 where: short stacking energy: -161.469 Base-Backbone interact. energy: 1.730 local terms energy: -138.832578 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -574.648516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.648516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.037424 (E_RNA) where: Base-Base interactions energy: -419.857 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.007 local terms energy: -155.173281 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -496.463301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.463301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.642423 (E_RNA) where: Base-Base interactions energy: -388.594 where: short stacking energy: -147.457 Base-Backbone interact. energy: 1.172 local terms energy: -110.220092 where: bonds (distance) C4'-P energy: -8.245 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -39.610 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: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -614.861905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.861905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.073196 (E_RNA) where: Base-Base interactions energy: -452.331 where: short stacking energy: -168.902 Base-Backbone interact. energy: -0.001 local terms energy: -162.741756 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -606.715648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.715648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.001519 (E_RNA) where: Base-Base interactions energy: -441.965 where: short stacking energy: -172.338 Base-Backbone interact. energy: -0.001 local terms energy: -165.034577 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -33.538 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -47.755 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: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -598.329857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.329857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.492810 (E_RNA) where: Base-Base interactions energy: -438.184 where: short stacking energy: -165.376 Base-Backbone interact. energy: -0.006 local terms energy: -160.302733 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.552 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: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -593.434007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.434007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.500978 (E_RNA) where: Base-Base interactions energy: -438.865 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.074 local terms energy: -154.561529 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -598.912710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.059028 (E_RNA) where: Base-Base interactions energy: -444.329 where: short stacking energy: -172.127 Base-Backbone interact. energy: -0.001 local terms energy: -154.729742 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -590.557631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.557631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.778757 (E_RNA) where: Base-Base interactions energy: -442.941 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.006 local terms energy: -148.746676 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -564.822848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.822848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.010077 (E_RNA) where: Base-Base interactions energy: -423.804 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.012 local terms energy: -141.194977 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -561.646909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.646909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.238562 (E_RNA) where: Base-Base interactions energy: -425.167 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.043 local terms energy: -137.028200 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -45.279 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: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -559.757616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.757616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.974052 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -161.560 Base-Backbone interact. energy: -0.245 local terms energy: -132.174107 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -498.168509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.168509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.480468 (E_RNA) where: Base-Base interactions energy: -367.665 where: short stacking energy: -126.833 Base-Backbone interact. energy: 0.753 local terms energy: -131.908484 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -612.461028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.461028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.660101 (E_RNA) where: Base-Base interactions energy: -450.999 where: short stacking energy: -172.251 Base-Backbone interact. energy: -0.046 local terms energy: -161.615846 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -609.667044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.667044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.838214 (E_RNA) where: Base-Base interactions energy: -446.301 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.041 local terms energy: -163.496078 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -49.985 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: 3, replica: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -605.220895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.220895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.834083 (E_RNA) where: Base-Base interactions energy: -440.548 where: short stacking energy: -170.575 Base-Backbone interact. energy: -0.004 local terms energy: -165.282007 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -34.234 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -49.427 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: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -590.415130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.415130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.900254 (E_RNA) where: Base-Base interactions energy: -437.059 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.007 local terms energy: -153.834883 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.276 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: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -606.393912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.393912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.431256 (E_RNA) where: Base-Base interactions energy: -447.140 where: short stacking energy: -167.469 Base-Backbone interact. energy: -0.001 local terms energy: -159.290388 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -581.072222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.072222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.698471 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -165.052 Base-Backbone interact. energy: -0.001 local terms energy: -154.795555 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -47.837 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: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -580.987165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.987165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.301665 (E_RNA) where: Base-Base interactions energy: -436.596 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.001 local terms energy: -144.705043 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -48.365 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: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -560.471182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.471182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.194676 (E_RNA) where: Base-Base interactions energy: -405.715 where: short stacking energy: -154.300 Base-Backbone interact. energy: -0.002 local terms energy: -155.477761 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -48.919 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: 280 Temperature: 1.300000 Total energy: -564.980598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.980598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.271922 (E_RNA) where: Base-Base interactions energy: -410.950 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.004 local terms energy: -156.876577 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -501.068853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.068853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.713112 (E_RNA) where: Base-Base interactions energy: -372.980 where: short stacking energy: -140.501 Base-Backbone interact. energy: 2.174 local terms energy: -131.146430 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.644 (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: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -623.833778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.833778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.212522 (E_RNA) where: Base-Base interactions energy: -453.713 where: short stacking energy: -174.416 Base-Backbone interact. energy: -0.156 local terms energy: -170.343385 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -614.823037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.823037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.995452 (E_RNA) where: Base-Base interactions energy: -450.069 where: short stacking energy: -172.742 Base-Backbone interact. energy: 0.772 local terms energy: -165.697720 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -51.986 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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -593.166505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.166505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.376390 (E_RNA) where: Base-Base interactions energy: -434.294 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.001 local terms energy: -159.416717 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -595.432614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.432614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.021785 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.004 local terms energy: -166.500638 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -579.972918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.972918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.178890 (E_RNA) where: Base-Base interactions energy: -430.286 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.003 local terms energy: -150.124753 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -581.824066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.824066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.054567 (E_RNA) where: Base-Base interactions energy: -428.983 where: short stacking energy: -163.909 Base-Backbone interact. energy: -0.230 local terms energy: -153.677610 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -49.802 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -583.306257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.306257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.486338 (E_RNA) where: Base-Base interactions energy: -433.059 where: short stacking energy: -165.846 Base-Backbone interact. energy: -0.003 local terms energy: -150.424521 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -572.434606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.434606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.969880 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -164.987 Base-Backbone interact. energy: -0.003 local terms energy: -145.673482 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -561.309032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.309032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.612906 (E_RNA) where: Base-Base interactions energy: -424.376 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.282 local terms energy: -136.955592 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -499.603531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.603531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.099721 (E_RNA) where: Base-Base interactions energy: -382.426 where: short stacking energy: -140.502 Base-Backbone interact. energy: 1.176 local terms energy: -118.849684 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -617.967520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.967520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.160383 (E_RNA) where: Base-Base interactions energy: -452.902 where: short stacking energy: -174.996 Base-Backbone interact. energy: -0.559 local terms energy: -164.699310 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -51.244 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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -612.490775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.490775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.001476 (E_RNA) where: Base-Base interactions energy: -449.132 where: short stacking energy: -175.033 Base-Backbone interact. energy: -0.124 local terms energy: -164.228741 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -605.615835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.615835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.938950 (E_RNA) where: Base-Base interactions energy: -448.403 where: short stacking energy: -172.480 Base-Backbone interact. energy: -0.005 local terms energy: -157.530396 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -50.021 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: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -594.509529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.509529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.658146 (E_RNA) where: Base-Base interactions energy: -440.030 where: short stacking energy: -166.442 Base-Backbone interact. energy: -0.000 local terms energy: -155.085538 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -587.238701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.238701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.375375 (E_RNA) where: Base-Base interactions energy: -435.264 where: short stacking energy: -163.850 Base-Backbone interact. energy: -0.001 local terms energy: -152.110142 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -578.012677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.012677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.201294 (E_RNA) where: Base-Base interactions energy: -437.599 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.001 local terms energy: -140.663678 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -576.262997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.262997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.510302 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -167.024 Base-Backbone interact. energy: -0.006 local terms energy: -147.865615 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.281 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -556.630924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.630924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.120097 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.045 local terms energy: -128.401723 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -525.106312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.106312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.395619 (E_RNA) where: Base-Base interactions energy: -403.576 where: short stacking energy: -152.772 Base-Backbone interact. energy: 0.847 local terms energy: -122.667538 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -38.708 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: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -548.239482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.239482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.892124 (E_RNA) where: Base-Base interactions energy: -414.611 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.008 local terms energy: -134.273145 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -47.940 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: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -623.268335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.268335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.409249 (E_RNA) where: Base-Base interactions energy: -443.329 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.007 local terms energy: -180.073217 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -27.902 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -605.804844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.804844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.903512 (E_RNA) where: Base-Base interactions energy: -450.745 where: short stacking energy: -170.835 Base-Backbone interact. energy: -0.002 local terms energy: -155.455273 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -599.252528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.252528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.585861 (E_RNA) where: Base-Base interactions energy: -440.003 where: short stacking energy: -168.011 Base-Backbone interact. energy: -0.401 local terms energy: -161.611945 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -594.886865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.886865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.933677 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.157 local terms energy: -163.508577 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -584.177474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.177474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462137 (E_RNA) where: Base-Base interactions energy: -428.391 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.031 local terms energy: -156.039952 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -47.767 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: 283 Temperature: 1.150000 Total energy: -570.780721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.780721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.256719 (E_RNA) where: Base-Base interactions energy: -420.723 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.000 local terms energy: -151.180935 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -586.004847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.004847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.214612 (E_RNA) where: Base-Base interactions energy: -433.428 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.051 local terms energy: -154.813285 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -563.938636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.938636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.118463 (E_RNA) where: Base-Base interactions energy: -423.256 where: short stacking energy: -155.899 Base-Backbone interact. energy: -0.001 local terms energy: -140.861483 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -47.353 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: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -521.574951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.574951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.366936 (E_RNA) where: Base-Base interactions energy: -391.333 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.584 local terms energy: -130.449706 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -552.150964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.150964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.488383 (E_RNA) where: Base-Base interactions energy: -415.308 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.001 local terms energy: -137.178943 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -45.306 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: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -616.085682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.085682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.565334 (E_RNA) where: Base-Base interactions energy: -455.679 where: short stacking energy: -175.094 Base-Backbone interact. energy: -0.004 local terms energy: -160.881890 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -50.852 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: 2, replica: 1 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -604.649754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.649754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.978031 (E_RNA) where: Base-Base interactions energy: -442.327 where: short stacking energy: -168.474 Base-Backbone interact. energy: -0.000 local terms energy: -162.650851 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -47.825 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: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -602.298476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.298476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.646006 (E_RNA) where: Base-Base interactions energy: -447.012 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.173 local terms energy: -155.460414 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -50.919 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: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -598.539591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.539591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.630108 (E_RNA) where: Base-Base interactions energy: -444.472 where: short stacking energy: -174.509 Base-Backbone interact. energy: -0.000 local terms energy: -154.157980 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -27.483 tors. eta vs tors. theta energy: -48.066 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -588.723688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.723688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.966266 (E_RNA) where: Base-Base interactions energy: -438.150 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.000 local terms energy: -151.013020 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.243 (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: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -583.750710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.750710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.151056 (E_RNA) where: Base-Base interactions energy: -433.418 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.443 local terms energy: -150.841640 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -567.341208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.341208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533378 (E_RNA) where: Base-Base interactions energy: -429.097 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.067 local terms energy: -141.148462 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -560.001452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.001452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.624743 (E_RNA) where: Base-Base interactions energy: -415.126 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.415 local terms energy: -146.723453 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -559.615940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.615940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.752217 (E_RNA) where: Base-Base interactions energy: -418.258 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.002 local terms energy: -141.492794 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -487.743690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.743690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.822145 (E_RNA) where: Base-Base interactions energy: -367.570 where: short stacking energy: -129.795 Base-Backbone interact. energy: -0.480 local terms energy: -120.772072 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -613.810434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.810434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.047260 (E_RNA) where: Base-Base interactions energy: -451.703 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.001 local terms energy: -162.343599 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -26.117 tors. eta vs tors. theta energy: -50.461 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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -609.384736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.384736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.611477 (E_RNA) where: Base-Base interactions energy: -455.257 where: short stacking energy: -174.500 Base-Backbone interact. energy: -0.219 local terms energy: -154.134812 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -604.486796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.486796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648704 (E_RNA) where: Base-Base interactions energy: -445.115 where: short stacking energy: -173.959 Base-Backbone interact. energy: -0.000 local terms energy: -159.533209 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -606.656629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.656629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.988289 (E_RNA) where: Base-Base interactions energy: -434.949 where: short stacking energy: -172.629 Base-Backbone interact. energy: -0.004 local terms energy: -172.035451 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -50.796 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: 285 Temperature: 1.100000 Total energy: -587.510935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.648657 (E_RNA) where: Base-Base interactions energy: -429.730 where: short stacking energy: -158.938 Base-Backbone interact. energy: -0.002 local terms energy: -158.067945 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -588.977612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.977612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.073672 (E_RNA) where: Base-Base interactions energy: -428.695 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.649 local terms energy: -159.730106 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -579.786385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.786385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.979676 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.001 local terms energy: -158.142539 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -555.347589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.347589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.373030 (E_RNA) where: Base-Base interactions energy: -417.347 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.001 local terms energy: -139.025221 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 1.025 (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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -580.540515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.540515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.987519 (E_RNA) where: Base-Base interactions energy: -435.115 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.001 local terms energy: -145.871735 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -49.794 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: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -507.108054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.108054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.642517 (E_RNA) where: Base-Base interactions energy: -376.612 where: short stacking energy: -139.496 Base-Backbone interact. energy: -1.804 local terms energy: -130.226782 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -38.934 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -627.392070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.392070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.583462 (E_RNA) where: Base-Base interactions energy: -458.982 where: short stacking energy: -177.247 Base-Backbone interact. energy: -0.001 local terms energy: -168.599779 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.317 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: 286 Temperature: 0.950000 Total energy: -610.807557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.807557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.095883 (E_RNA) where: Base-Base interactions energy: -446.967 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.007 local terms energy: -164.122637 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -48.865 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: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -606.026402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.026402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.180252 (E_RNA) where: Base-Base interactions energy: -440.790 where: short stacking energy: -171.778 Base-Backbone interact. energy: -0.003 local terms energy: -165.386972 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -52.058 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -606.054389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.054389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.256379 (E_RNA) where: Base-Base interactions energy: -447.697 where: short stacking energy: -172.274 Base-Backbone interact. energy: -0.001 local terms energy: -158.559199 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -590.840604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.840604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.061838 (E_RNA) where: Base-Base interactions energy: -442.527 where: short stacking energy: -172.148 Base-Backbone interact. energy: -0.238 local terms energy: -148.904546 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -575.246849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.246849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.693881 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.005 local terms energy: -153.811221 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -587.517220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.517220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.137289 (E_RNA) where: Base-Base interactions energy: -437.422 where: short stacking energy: -170.837 Base-Backbone interact. energy: -0.000 local terms energy: -150.714654 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -51.087 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: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -566.132973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.341367 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.854 local terms energy: -146.187866 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -557.248092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.248092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.786738 (E_RNA) where: Base-Base interactions energy: -412.627 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.002 local terms energy: -145.157550 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -47.467 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: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -506.925847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.925847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.890935 (E_RNA) where: Base-Base interactions energy: -381.561 where: short stacking energy: -138.709 Base-Backbone interact. energy: -0.873 local terms energy: -125.457197 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.965 (S_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: 287 Temperature: 0.900000 Total energy: -621.656797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.656797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.767300 (E_RNA) where: Base-Base interactions energy: -452.736 where: short stacking energy: -176.396 Base-Backbone interact. energy: -0.122 local terms energy: -168.908465 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -51.078 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: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -611.551613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.551613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.753964 (E_RNA) where: Base-Base interactions energy: -450.244 where: short stacking energy: -172.903 Base-Backbone interact. energy: -0.001 local terms energy: -161.508546 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -49.912 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: 287 Temperature: 1.000000 Total energy: -599.198372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.198372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.667059 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -168.241 Base-Backbone interact. energy: -0.001 local terms energy: -161.820332 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.635 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: 287 Temperature: 1.050000 Total energy: -600.608245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.608245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.987392 (E_RNA) where: Base-Base interactions energy: -443.064 where: short stacking energy: -171.145 Base-Backbone interact. energy: -0.569 local terms energy: -157.354195 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -51.772 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: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -611.031975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.031975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.480936 (E_RNA) where: Base-Base interactions energy: -442.400 where: short stacking energy: -173.081 Base-Backbone interact. energy: -0.001 local terms energy: -169.439935 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -581.093329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.093329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425258 (E_RNA) where: Base-Base interactions energy: -428.758 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.075 local terms energy: -152.592486 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -573.796451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.796451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.895327 (E_RNA) where: Base-Base interactions energy: -438.013 where: short stacking energy: -170.794 Base-Backbone interact. energy: -0.002 local terms energy: -135.880555 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -571.000093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.000093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.623199 (E_RNA) where: Base-Base interactions energy: -422.682 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.006 local terms energy: -149.268141 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -555.457325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.457325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.080498 (E_RNA) where: Base-Base interactions energy: -421.075 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.238 local terms energy: -134.768397 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -45.119 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: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -500.095677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.095677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.370816 (E_RNA) where: Base-Base interactions energy: -371.327 where: short stacking energy: -128.042 Base-Backbone interact. energy: -1.010 local terms energy: -128.033263 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -616.526077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.526077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.855741 (E_RNA) where: Base-Base interactions energy: -449.084 where: short stacking energy: -176.531 Base-Backbone interact. energy: -0.239 local terms energy: -167.532068 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.036 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: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -612.905471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.905471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.301789 (E_RNA) where: Base-Base interactions energy: -439.676 where: short stacking energy: -165.179 Base-Backbone interact. energy: -0.001 local terms energy: -173.624359 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -51.143 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: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -609.949711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.949711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.076833 (E_RNA) where: Base-Base interactions energy: -448.400 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.123 local terms energy: -161.745687 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -601.285750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.285750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.351556 (E_RNA) where: Base-Base interactions energy: -440.196 where: short stacking energy: -166.705 Base-Backbone interact. energy: -0.003 local terms energy: -161.152956 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -585.933761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.933761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.019528 (E_RNA) where: Base-Base interactions energy: -442.297 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.002 local terms energy: -143.720303 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -49.070 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: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -591.315658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.315658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761277 (E_RNA) where: Base-Base interactions energy: -438.015 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.000 local terms energy: -153.745591 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -579.916818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.916818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.216485 (E_RNA) where: Base-Base interactions energy: -429.139 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.258 local terms energy: -151.747715 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -564.931576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.186488 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.010 local terms energy: -139.825932 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -556.565775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.565775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.748466 (E_RNA) where: Base-Base interactions energy: -424.414 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.007 local terms energy: -132.327808 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -49.659 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: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -526.505163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.505163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.955223 (E_RNA) where: Base-Base interactions energy: -400.667 where: short stacking energy: -142.073 Base-Backbone interact. energy: 4.362 local terms energy: -133.266457 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -617.902473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.902473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.118781 (E_RNA) where: Base-Base interactions energy: -451.769 where: short stacking energy: -176.227 Base-Backbone interact. energy: -0.037 local terms energy: -166.313016 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -610.925530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.925530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.070234 (E_RNA) where: Base-Base interactions energy: -445.369 where: short stacking energy: -172.658 Base-Backbone interact. energy: -0.002 local terms energy: -166.929410 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -599.257982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.257982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.789518 (E_RNA) where: Base-Base interactions energy: -445.499 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.002 local terms energy: -154.288767 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -603.031748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.031748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.279424 (E_RNA) where: Base-Base interactions energy: -436.369 where: short stacking energy: -160.936 Base-Backbone interact. energy: 0.542 local terms energy: -167.452431 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -52.859 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -585.177737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.177737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.529737 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.212 local terms energy: -152.491975 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -48.675 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -592.900049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.900049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.142008 (E_RNA) where: Base-Base interactions energy: -438.400 where: short stacking energy: -168.344 Base-Backbone interact. energy: -0.122 local terms energy: -154.619138 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -49.534 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: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -585.001938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.001938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.568822 (E_RNA) where: Base-Base interactions energy: -424.871 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.000 local terms energy: -160.697121 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.354 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: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -572.755842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.049111 (E_RNA) where: Base-Base interactions energy: -423.036 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.001 local terms energy: -150.012469 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -48.351 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: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -562.530136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.530136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.674636 (E_RNA) where: Base-Base interactions energy: -441.115 where: short stacking energy: -168.582 Base-Backbone interact. energy: -0.010 local terms energy: -122.139083 where: bonds (distance) C4'-P energy: -5.213 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -487.697147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.697147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.994719 (E_RNA) where: Base-Base interactions energy: -364.732 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.506 local terms energy: -123.756639 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 1.298 (S_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: 290 Temperature: 0.900000 Total energy: -620.582780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.582780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.831480 (E_RNA) where: Base-Base interactions energy: -451.302 where: short stacking energy: -175.427 Base-Backbone interact. energy: -0.124 local terms energy: -169.405710 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -50.596 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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -606.124574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.124574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.388334 (E_RNA) where: Base-Base interactions energy: -439.537 where: short stacking energy: -175.411 Base-Backbone interact. energy: -0.005 local terms energy: -166.846777 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -38.128 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -49.170 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: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -613.170487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.170487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.211690 (E_RNA) where: Base-Base interactions energy: -450.051 where: short stacking energy: -171.973 Base-Backbone interact. energy: -0.001 local terms energy: -163.159461 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -595.029311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.029311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.292033 (E_RNA) where: Base-Base interactions energy: -433.235 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.158 local terms energy: -161.899157 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -48.677 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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -600.085245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.085245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.163033 (E_RNA) where: Base-Base interactions energy: -447.017 where: short stacking energy: -171.755 Base-Backbone interact. energy: -0.003 local terms energy: -154.153246 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -580.845264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.845264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.052925 (E_RNA) where: Base-Base interactions energy: -434.603 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.296 local terms energy: -146.153977 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -579.616185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.616185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.907553 (E_RNA) where: Base-Base interactions energy: -436.046 where: short stacking energy: -167.502 Base-Backbone interact. energy: -0.002 local terms energy: -143.859598 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -565.562122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.562122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.060271 (E_RNA) where: Base-Base interactions energy: -416.791 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.022 local terms energy: -149.247200 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -47.701 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: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -566.451125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.451125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.679955 (E_RNA) where: Base-Base interactions energy: -418.062 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.003 local terms energy: -148.615108 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -457.182831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.182831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.711822 (E_RNA) where: Base-Base interactions energy: -336.266 where: short stacking energy: -122.630 Base-Backbone interact. energy: -0.027 local terms energy: -124.419521 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -621.477049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.477049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.960225 (E_RNA) where: Base-Base interactions energy: -454.741 where: short stacking energy: -177.816 Base-Backbone interact. energy: -0.001 local terms energy: -167.218789 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -51.467 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: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -612.092535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.092535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.210871 (E_RNA) where: Base-Base interactions energy: -449.343 where: short stacking energy: -171.651 Base-Backbone interact. energy: -0.591 local terms energy: -162.276774 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -604.156410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.156410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.180624 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.003 local terms energy: -164.340681 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -594.133569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.133569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.730410 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.843 local terms energy: -169.997377 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -596.334733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.738356 (E_RNA) where: Base-Base interactions energy: -434.174 where: short stacking energy: -163.215 Base-Backbone interact. energy: 1.202 local terms energy: -163.765745 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -34.446 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -51.532 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: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -574.040233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.040233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.433350 (E_RNA) where: Base-Base interactions energy: -433.080 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.001 local terms energy: -141.352962 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -567.688463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.688463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.309351 (E_RNA) where: Base-Base interactions energy: -432.114 where: short stacking energy: -165.142 Base-Backbone interact. energy: -0.001 local terms energy: -136.193741 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -16.077 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.072 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -578.513252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.513252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.799901 (E_RNA) where: Base-Base interactions energy: -436.617 where: short stacking energy: -161.074 Base-Backbone interact. energy: -0.385 local terms energy: -141.798314 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -49.618 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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -569.175401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.175401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.442847 (E_RNA) where: Base-Base interactions energy: -424.159 where: short stacking energy: -166.272 Base-Backbone interact. energy: -0.487 local terms energy: -144.796081 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.970 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: 10, replica: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -484.396237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.396237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.868907 (E_RNA) where: Base-Base interactions energy: -371.133 where: short stacking energy: -136.470 Base-Backbone interact. energy: 2.110 local terms energy: -118.182742 where: bonds (distance) C4'-P energy: -6.622 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -36.163 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -617.289992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.289992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.430660 (E_RNA) where: Base-Base interactions energy: -443.719 where: short stacking energy: -168.406 Base-Backbone interact. energy: -0.001 local terms energy: -173.710806 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -607.834672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.834672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.248543 (E_RNA) where: Base-Base interactions energy: -445.875 where: short stacking energy: -174.244 Base-Backbone interact. energy: -0.001 local terms energy: -162.373334 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -52.301 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: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -604.122448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.122448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.411060 (E_RNA) where: Base-Base interactions energy: -444.248 where: short stacking energy: -171.221 Base-Backbone interact. energy: -0.009 local terms energy: -160.572824 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -599.476998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.476998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.653751 (E_RNA) where: Base-Base interactions energy: -444.556 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.007 local terms energy: -155.091188 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.556 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: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -586.878377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.878377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.227948 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.008 local terms energy: -156.376164 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.061 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: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -576.928457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.928457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.276153 (E_RNA) where: Base-Base interactions energy: -430.590 where: short stacking energy: -160.601 Base-Backbone interact. energy: -0.631 local terms energy: -146.055434 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -586.503354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.503354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.043226 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.212 local terms energy: -155.195640 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -566.678443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.678443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.159673 (E_RNA) where: Base-Base interactions energy: -417.975 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.291 local terms energy: -148.894509 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -51.031 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -549.052989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.052989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.335439 (E_RNA) where: Base-Base interactions energy: -421.606 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.001 local terms energy: -128.659397 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -491.489642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.489642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.164986 (E_RNA) where: Base-Base interactions energy: -377.748 where: short stacking energy: -134.794 Base-Backbone interact. energy: 0.556 local terms energy: -114.972512 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -39.099 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: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -616.786006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.786006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.987290 (E_RNA) where: Base-Base interactions energy: -450.927 where: short stacking energy: -174.879 Base-Backbone interact. energy: -0.289 local terms energy: -165.771149 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -34.086 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -49.606 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: 293 Temperature: 0.950000 Total energy: -614.025200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.025200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.449978 (E_RNA) where: Base-Base interactions energy: -447.391 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.535 local terms energy: -166.523993 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -51.510 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: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -604.942375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.942375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.069340 (E_RNA) where: Base-Base interactions energy: -446.320 where: short stacking energy: -170.935 Base-Backbone interact. energy: -0.160 local terms energy: -158.589573 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.828 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: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -598.140527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.294850 (E_RNA) where: Base-Base interactions energy: -439.474 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.016 local terms energy: -158.805286 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.015 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: 6 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -592.441863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.441863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.651173 (E_RNA) where: Base-Base interactions energy: -438.038 where: short stacking energy: -165.754 Base-Backbone interact. energy: -0.001 local terms energy: -154.612089 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -581.489460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.489460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.812312 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -165.912 Base-Backbone interact. energy: -0.013 local terms energy: -156.222678 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -575.887074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.887074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.633005 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.000 local terms energy: -157.899523 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -51.061 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: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -563.484728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.484728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.759879 (E_RNA) where: Base-Base interactions energy: -432.536 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.001 local terms energy: -131.222041 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -560.754376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.754376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.170564 (E_RNA) where: Base-Base interactions energy: -419.677 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.042 local terms energy: -141.451890 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -46.271 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: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -491.444236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.444236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.638800 (E_RNA) where: Base-Base interactions energy: -363.107 where: short stacking energy: -131.196 Base-Backbone interact. energy: -0.285 local terms energy: -129.247151 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -39.464 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -615.453809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.453809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.803587 (E_RNA) where: Base-Base interactions energy: -449.643 where: short stacking energy: -172.026 Base-Backbone interact. energy: -0.000 local terms energy: -166.159857 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -51.339 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: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -610.549628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.549628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.652079 (E_RNA) where: Base-Base interactions energy: -452.224 where: short stacking energy: -172.795 Base-Backbone interact. energy: -0.000 local terms energy: -158.427894 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.061 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: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -601.432211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.432211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.837628 (E_RNA) where: Base-Base interactions energy: -442.014 where: short stacking energy: -171.959 Base-Backbone interact. energy: -0.000 local terms energy: -160.301905 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -604.963493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.963493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.372773 (E_RNA) where: Base-Base interactions energy: -433.349 where: short stacking energy: -164.628 Base-Backbone interact. energy: -0.164 local terms energy: -171.859902 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -50.323 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: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -590.746597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.746597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.918592 (E_RNA) where: Base-Base interactions energy: -434.974 where: short stacking energy: -170.639 Base-Backbone interact. energy: -0.002 local terms energy: -155.941943 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -587.759005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.759005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.148040 (E_RNA) where: Base-Base interactions energy: -433.100 where: short stacking energy: -169.434 Base-Backbone interact. energy: -0.002 local terms energy: -155.046387 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -49.550 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: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -575.605127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.605127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.211369 (E_RNA) where: Base-Base interactions energy: -437.907 where: short stacking energy: -172.757 Base-Backbone interact. energy: -0.000 local terms energy: -138.449198 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -572.560972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.560972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.120653 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -163.477 Base-Backbone interact. energy: -0.001 local terms energy: -144.321845 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -49.353 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -563.187335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.187335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.477913 (E_RNA) where: Base-Base interactions energy: -421.100 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.009 local terms energy: -142.368739 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -50.642 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: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -485.606695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.606695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.558295 (E_RNA) where: Base-Base interactions energy: -369.906 where: short stacking energy: -134.403 Base-Backbone interact. energy: -0.858 local terms energy: -117.794598 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 2.952 (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: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -610.962877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.962877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.117000 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.002 local terms energy: -165.697468 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -616.434107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.434107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.637006 (E_RNA) where: Base-Base interactions energy: -452.116 where: short stacking energy: -174.652 Base-Backbone interact. energy: -0.815 local terms energy: -163.706417 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -52.325 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: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -607.556140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.556140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.662376 (E_RNA) where: Base-Base interactions energy: -437.925 where: short stacking energy: -168.417 Base-Backbone interact. energy: -0.006 local terms energy: -169.732143 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -34.725 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -53.433 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -608.808591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.808591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.090006 (E_RNA) where: Base-Base interactions energy: -447.675 where: short stacking energy: -168.509 Base-Backbone interact. energy: -0.002 local terms energy: -161.412708 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -37.371 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -50.006 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: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -598.762768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.762768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.900353 (E_RNA) where: Base-Base interactions energy: -443.093 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.001 local terms energy: -155.807161 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -51.886 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: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -577.864894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.864894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.606745 (E_RNA) where: Base-Base interactions energy: -426.736 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.001 local terms energy: -151.882155 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -568.983922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.983922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.284842 (E_RNA) where: Base-Base interactions energy: -428.574 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.003 local terms energy: -140.708600 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -47.751 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -562.278885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.278885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.639013 (E_RNA) where: Base-Base interactions energy: -420.450 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.164 local terms energy: -142.025378 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -50.434 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: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -559.477620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.477620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.209920 (E_RNA) where: Base-Base interactions energy: -413.402 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.003 local terms energy: -146.805029 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -47.791 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: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -510.178474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.178474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.632244 (E_RNA) where: Base-Base interactions energy: -371.593 where: short stacking energy: -135.918 Base-Backbone interact. energy: -1.369 local terms energy: -140.670803 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -40.359 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -623.361380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.361380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.562503 (E_RNA) where: Base-Base interactions energy: -452.050 where: short stacking energy: -178.164 Base-Backbone interact. energy: -0.002 local terms energy: -171.510150 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -51.950 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: 296 Temperature: 0.950000 Total energy: -606.980806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.980806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.064100 (E_RNA) where: Base-Base interactions energy: -445.011 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.001 local terms energy: -162.052391 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -601.911011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.911011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.071551 (E_RNA) where: Base-Base interactions energy: -440.135 where: short stacking energy: -172.333 Base-Backbone interact. energy: -0.238 local terms energy: -162.135403 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -597.838169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.838169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.256662 (E_RNA) where: Base-Base interactions energy: -441.782 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.003 local terms energy: -157.696215 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -587.111802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.111802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.412025 (E_RNA) where: Base-Base interactions energy: -424.771 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.002 local terms energy: -162.639391 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.205 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: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -584.657160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.657160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.899267 (E_RNA) where: Base-Base interactions energy: -424.920 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.001 local terms energy: -159.978315 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -50.292 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -572.077302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.077302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.272564 (E_RNA) where: Base-Base interactions energy: -423.563 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.164 local terms energy: -148.545232 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -564.698567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.698567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684806 (E_RNA) where: Base-Base interactions energy: -420.524 where: short stacking energy: -161.680 Base-Backbone interact. energy: -0.004 local terms energy: -149.198730 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.828 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -563.885247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.885247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335909 (E_RNA) where: Base-Base interactions energy: -421.814 where: short stacking energy: -156.089 Base-Backbone interact. energy: -0.001 local terms energy: -142.520169 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -502.099862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.099862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.549319 (E_RNA) where: Base-Base interactions energy: -379.837 where: short stacking energy: -138.842 Base-Backbone interact. energy: 0.104 local terms energy: -122.816186 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -11.060 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -37.929 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: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -617.683010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.683010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.780389 (E_RNA) where: Base-Base interactions energy: -449.347 where: short stacking energy: -172.077 Base-Backbone interact. energy: -0.002 local terms energy: -168.431063 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -611.222586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.222586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.250790 (E_RNA) where: Base-Base interactions energy: -444.879 where: short stacking energy: -172.262 Base-Backbone interact. energy: -0.243 local terms energy: -166.128898 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -604.189395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.189395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.766208 (E_RNA) where: Base-Base interactions energy: -445.349 where: short stacking energy: -174.835 Base-Backbone interact. energy: -0.003 local terms energy: -159.647788 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -597.162370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.162370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.417316 (E_RNA) where: Base-Base interactions energy: -439.277 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.417 local terms energy: -157.723344 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -49.819 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -589.113913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.113913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358268 (E_RNA) where: Base-Base interactions energy: -439.268 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.002 local terms energy: -150.088268 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -578.834156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.834156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.190834 (E_RNA) where: Base-Base interactions energy: -428.447 where: short stacking energy: -164.329 Base-Backbone interact. energy: -0.412 local terms energy: -150.331418 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -570.102170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.102170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.584587 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.242 local terms energy: -157.488949 where: bonds (distance) C4'-P energy: -30.306 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.322 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: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -559.846364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.846364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.653707 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -155.311 Base-Backbone interact. energy: -0.000 local terms energy: -145.983983 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.662 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: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -546.998093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.998093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.971639 (E_RNA) where: Base-Base interactions energy: -399.478 where: short stacking energy: -157.652 Base-Backbone interact. energy: -0.001 local terms energy: -149.782357 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -492.771645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.771645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.358411 (E_RNA) where: Base-Base interactions energy: -363.869 where: short stacking energy: -132.419 Base-Backbone interact. energy: 1.056 local terms energy: -131.545459 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -39.512 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: 1, replica: 1 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -619.888941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.888941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.988299 (E_RNA) where: Base-Base interactions energy: -453.377 where: short stacking energy: -178.709 Base-Backbone interact. energy: -0.000 local terms energy: -166.610618 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -52.262 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: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -613.143089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.143089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.316484 (E_RNA) where: Base-Base interactions energy: -443.860 where: short stacking energy: -169.191 Base-Backbone interact. energy: -0.001 local terms energy: -169.455377 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -50.550 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: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -606.919321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.919321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.204116 (E_RNA) where: Base-Base interactions energy: -441.710 where: short stacking energy: -170.507 Base-Backbone interact. energy: -0.239 local terms energy: -165.254517 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -49.769 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: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -596.973958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.973958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.314439 (E_RNA) where: Base-Base interactions energy: -443.292 where: short stacking energy: -169.736 Base-Backbone interact. energy: -0.001 local terms energy: -154.021993 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -49.655 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: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -585.146312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.146312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.655087 (E_RNA) where: Base-Base interactions energy: -428.518 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.003 local terms energy: -157.134639 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -582.783083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.783083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.037402 (E_RNA) where: Base-Base interactions energy: -428.710 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.024 local terms energy: -154.302849 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -576.933873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.933873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.345093 (E_RNA) where: Base-Base interactions energy: -430.558 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.122 local terms energy: -146.665473 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -568.696998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.696998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.971829 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -157.779 Base-Backbone interact. energy: -0.000 local terms energy: -146.558046 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -544.042247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.042247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.496183 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.829 local terms energy: -130.243183 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.793 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -475.573892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.573892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.387679 (E_RNA) where: Base-Base interactions energy: -367.490 where: short stacking energy: -132.975 Base-Backbone interact. energy: -0.865 local terms energy: -116.383870 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 6.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -623.344799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.344799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.493108 (E_RNA) where: Base-Base interactions energy: -452.598 where: short stacking energy: -172.218 Base-Backbone interact. energy: -0.239 local terms energy: -170.656172 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -51.564 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: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -610.616267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.616267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.819024 (E_RNA) where: Base-Base interactions energy: -449.911 where: short stacking energy: -172.165 Base-Backbone interact. energy: -0.002 local terms energy: -160.905989 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -50.061 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: 2 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -608.271586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.585509 (E_RNA) where: Base-Base interactions energy: -441.695 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.004 local terms energy: -166.886573 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.720 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: 299 Temperature: 1.050000 Total energy: -600.787771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.787771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.948218 (E_RNA) where: Base-Base interactions energy: -443.176 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.001 local terms energy: -158.635504 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -589.077660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.077660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.320863 (E_RNA) where: Base-Base interactions energy: -431.602 where: short stacking energy: -167.525 Base-Backbone interact. energy: -0.002 local terms energy: -157.717018 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -573.939257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.939257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.060023 (E_RNA) where: Base-Base interactions energy: -435.831 where: short stacking energy: -165.923 Base-Backbone interact. energy: -0.002 local terms energy: -138.233523 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.121 (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: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -587.846440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.846440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.518057 (E_RNA) where: Base-Base interactions energy: -433.598 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.002 local terms energy: -154.918113 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -49.174 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: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -549.537116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.537116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068876 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.001 local terms energy: -137.733455 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -568.288564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.288564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.519127 (E_RNA) where: Base-Base interactions energy: -429.105 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.334 local terms energy: -139.080884 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -48.495 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: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -497.608569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.608569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.597273 (E_RNA) where: Base-Base interactions energy: -379.277 where: short stacking energy: -139.706 Base-Backbone interact. energy: 0.794 local terms energy: -123.113405 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 3.989 (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: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -625.177549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.177549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.381970 (E_RNA) where: Base-Base interactions energy: -456.148 where: short stacking energy: -178.158 Base-Backbone interact. energy: -0.122 local terms energy: -169.112232 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -53.185 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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -603.574137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.574137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.715453 (E_RNA) where: Base-Base interactions energy: -444.233 where: short stacking energy: -171.822 Base-Backbone interact. energy: -0.005 local terms energy: -159.478314 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -612.385546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.385546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.546240 (E_RNA) where: Base-Base interactions energy: -450.204 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.041 local terms energy: -162.301188 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -593.252382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.252382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.750024 (E_RNA) where: Base-Base interactions energy: -443.249 where: short stacking energy: -169.515 Base-Backbone interact. energy: -0.165 local terms energy: -153.352607 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -597.013521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.013521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.212330 (E_RNA) where: Base-Base interactions energy: -436.083 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.042 local terms energy: -161.292897 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -573.146289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.146289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.497573 (E_RNA) where: Base-Base interactions energy: -421.930 where: short stacking energy: -162.911 Base-Backbone interact. energy: -0.212 local terms energy: -151.356357 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -48.694 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: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -583.691470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.691470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.975429 (E_RNA) where: Base-Base interactions energy: -425.847 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.002 local terms energy: -158.126165 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -50.399 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: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -540.808132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.808132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.489750 (E_RNA) where: Base-Base interactions energy: -394.572 where: short stacking energy: -141.901 Base-Backbone interact. energy: -0.132 local terms energy: -146.786074 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -565.799172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.799172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.089850 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -156.776 Base-Backbone interact. energy: -0.239 local terms energy: -139.761974 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -48.066 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: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -486.659411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.659411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.384466 (E_RNA) where: Base-Base interactions energy: -369.737 where: short stacking energy: -140.884 Base-Backbone interact. energy: 0.493 local terms energy: -119.140709 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 1.725 (S_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: 301 Temperature: 0.900000 Total energy: -622.050401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.050401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.419918 (E_RNA) where: Base-Base interactions energy: -454.416 where: short stacking energy: -178.642 Base-Backbone interact. energy: -0.076 local terms energy: -167.927565 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -612.276355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.276355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.290020 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -168.927 Base-Backbone interact. energy: -0.041 local terms energy: -167.041596 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -602.961377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.961377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.263194 (E_RNA) where: Base-Base interactions energy: -443.892 where: short stacking energy: -169.830 Base-Backbone interact. energy: -0.000 local terms energy: -159.370982 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -51.195 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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -593.405046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.405046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.832555 (E_RNA) where: Base-Base interactions energy: -444.458 where: short stacking energy: -171.352 Base-Backbone interact. energy: -0.006 local terms energy: -149.369172 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -49.444 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: 6 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -588.216567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.216567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.503369 (E_RNA) where: Base-Base interactions energy: -432.097 where: short stacking energy: -169.124 Base-Backbone interact. energy: -0.003 local terms energy: -156.403252 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -589.265773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.265773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.979531 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -170.797 Base-Backbone interact. energy: -0.042 local terms energy: -155.243901 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.569 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: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -577.099099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.099099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.277451 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.000 local terms energy: -150.118079 where: bonds (distance) C4'-P energy: -22.606 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -575.686804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.686804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.283897 (E_RNA) where: Base-Base interactions energy: -426.294 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.000 local terms energy: -151.214393 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -552.210207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.210207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.968791 (E_RNA) where: Base-Base interactions energy: -414.052 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.002 local terms energy: -142.059670 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -483.370438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.370438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.328938 (E_RNA) where: Base-Base interactions energy: -366.369 where: short stacking energy: -137.285 Base-Backbone interact. energy: -0.691 local terms energy: -119.838851 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.570 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -622.429312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.429312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.672195 (E_RNA) where: Base-Base interactions energy: -454.390 where: short stacking energy: -175.654 Base-Backbone interact. energy: -0.041 local terms energy: -168.240698 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.182 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: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -608.888428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.888428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.180466 (E_RNA) where: Base-Base interactions energy: -444.631 where: short stacking energy: -174.696 Base-Backbone interact. energy: -0.214 local terms energy: -164.335274 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -49.761 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: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -607.428306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.428306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.689589 (E_RNA) where: Base-Base interactions energy: -435.240 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.003 local terms energy: -172.446199 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -49.746 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: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -591.158267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.158267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.232600 (E_RNA) where: Base-Base interactions energy: -441.120 where: short stacking energy: -165.234 Base-Backbone interact. energy: -0.008 local terms energy: -150.104426 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -50.335 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: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -592.607603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.607603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.164765 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.000 local terms energy: -155.857728 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -50.871 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: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -588.258280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.258280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.525962 (E_RNA) where: Base-Base interactions energy: -429.974 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.239 local terms energy: -158.312631 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -575.036913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.036913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.165577 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.000 local terms energy: -148.455385 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -576.007878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.007878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.176662 (E_RNA) where: Base-Base interactions energy: -422.697 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.002 local terms energy: -153.477961 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.391 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: 10 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -555.749608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.749608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.431981 (E_RNA) where: Base-Base interactions energy: -413.289 where: short stacking energy: -158.842 Base-Backbone interact. energy: -0.002 local terms energy: -143.140957 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.682 (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: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -487.969087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.969087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.091999 (E_RNA) where: Base-Base interactions energy: -363.353 where: short stacking energy: -144.032 Base-Backbone interact. energy: 1.900 local terms energy: -129.639004 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -34.822 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: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -622.860898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.860898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.235831 (E_RNA) where: Base-Base interactions energy: -453.469 where: short stacking energy: -173.060 Base-Backbone interact. energy: -0.041 local terms energy: -169.725456 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -53.301 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: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -603.713348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.713348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.031153 (E_RNA) where: Base-Base interactions energy: -444.978 where: short stacking energy: -175.256 Base-Backbone interact. energy: -0.001 local terms energy: -160.209773 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -601.718392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.718392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.914226 (E_RNA) where: Base-Base interactions energy: -445.863 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.578 local terms energy: -155.585409 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -51.237 Dist. restrs. and SS energy: 0.196 (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: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -599.107315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.107315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.404285 (E_RNA) where: Base-Base interactions energy: -448.276 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.576 local terms energy: -150.552301 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -50.715 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: 303 Temperature: 1.100000 Total energy: -588.302946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.302946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625259 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.079 local terms energy: -152.821276 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -587.618062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.618062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.836724 (E_RNA) where: Base-Base interactions energy: -436.542 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.002 local terms energy: -151.943759 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -577.369740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.369740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.815047 (E_RNA) where: Base-Base interactions energy: -431.442 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.001 local terms energy: -146.372042 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -49.887 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: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -559.661623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.661623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.264621 (E_RNA) where: Base-Base interactions energy: -413.899 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.253 local terms energy: -146.112260 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -47.936 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: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -541.558243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.558243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.369632 (E_RNA) where: Base-Base interactions energy: -420.917 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.241 local terms energy: -122.359798 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -491.354464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.354464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.415558 (E_RNA) where: Base-Base interactions energy: -367.091 where: short stacking energy: -138.234 Base-Backbone interact. energy: -0.737 local terms energy: -127.550309 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -617.743813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.743813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.017022 (E_RNA) where: Base-Base interactions energy: -452.429 where: short stacking energy: -174.240 Base-Backbone interact. energy: -0.450 local terms energy: -165.138455 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -51.921 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: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -607.508867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.508867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.648861 (E_RNA) where: Base-Base interactions energy: -442.243 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.000 local terms energy: -165.405460 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -600.992376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.992376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.045837 (E_RNA) where: Base-Base interactions energy: -447.314 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.008 local terms energy: -153.724148 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -596.334406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.334406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.706211 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -167.378 Base-Backbone interact. energy: -1.263 local terms energy: -169.685140 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -593.434773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.434773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.569568 (E_RNA) where: Base-Base interactions energy: -434.423 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.001 local terms energy: -160.695313 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -584.337281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.337281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578862 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.000 local terms energy: -153.397148 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -561.377513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.377513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.173971 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.004 local terms energy: -143.275475 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -574.812513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.812513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.480378 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.413 local terms energy: -145.994012 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -49.288 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: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -550.011722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.011722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.646751 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.075 local terms energy: -137.892036 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -44.676 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: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -497.773835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.773835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.023513 (E_RNA) where: Base-Base interactions energy: -387.989 where: short stacking energy: -144.585 Base-Backbone interact. energy: -1.304 local terms energy: -114.730192 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -618.504194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.504194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.603400 (E_RNA) where: Base-Base interactions energy: -449.419 where: short stacking energy: -173.553 Base-Backbone interact. energy: -0.009 local terms energy: -169.175436 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -51.100 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: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -616.665946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.665946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.092591 (E_RNA) where: Base-Base interactions energy: -451.321 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.000 local terms energy: -165.770729 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -601.106190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.106190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.522706 (E_RNA) where: Base-Base interactions energy: -446.900 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.126 local terms energy: -154.497133 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -51.343 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: 305 Temperature: 1.050000 Total energy: -596.076368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.076368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.326083 (E_RNA) where: Base-Base interactions energy: -437.663 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.001 local terms energy: -160.018789 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -590.776385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.776385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.091982 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -168.805 Base-Backbone interact. energy: -0.001 local terms energy: -159.341783 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -48.576 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: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -575.711636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.997937 (E_RNA) where: Base-Base interactions energy: -428.802 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.161 local terms energy: -147.193564 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -571.558163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.558163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.773249 (E_RNA) where: Base-Base interactions energy: -425.984 where: short stacking energy: -160.928 Base-Backbone interact. energy: -0.041 local terms energy: -145.747954 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -47.631 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: 305 Temperature: 1.250000 Total energy: -572.782323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.782323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.730665 (E_RNA) where: Base-Base interactions energy: -421.545 where: short stacking energy: -165.208 Base-Backbone interact. energy: -0.016 local terms energy: -152.217996 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -553.111719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.111719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.596403 (E_RNA) where: Base-Base interactions energy: -410.984 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.176 local terms energy: -142.778993 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -500.507833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.507833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.776129 (E_RNA) where: Base-Base interactions energy: -384.324 where: short stacking energy: -144.517 Base-Backbone interact. energy: 2.036 local terms energy: -119.488057 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -615.965980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.965980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.171038 (E_RNA) where: Base-Base interactions energy: -454.335 where: short stacking energy: -174.065 Base-Backbone interact. energy: -0.000 local terms energy: -161.835753 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -611.304633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.304633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.458974 (E_RNA) where: Base-Base interactions energy: -444.683 where: short stacking energy: -167.303 Base-Backbone interact. energy: -0.246 local terms energy: -166.529618 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.350 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -603.732910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.732910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.186796 (E_RNA) where: Base-Base interactions energy: -445.003 where: short stacking energy: -175.647 Base-Backbone interact. energy: -0.003 local terms energy: -159.991948 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -602.684471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.684471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.105551 (E_RNA) where: Base-Base interactions energy: -443.090 where: short stacking energy: -169.068 Base-Backbone interact. energy: -0.000 local terms energy: -160.015019 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.918 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: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -575.799866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.799866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.950845 (E_RNA) where: Base-Base interactions energy: -432.378 where: short stacking energy: -167.396 Base-Backbone interact. energy: -0.001 local terms energy: -143.572325 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -580.124534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.124534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.428535 (E_RNA) where: Base-Base interactions energy: -422.434 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.290 local terms energy: -157.705031 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -48.738 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: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -579.235291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.235291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.710113 (E_RNA) where: Base-Base interactions energy: -431.924 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.148 local terms energy: -147.637667 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -51.180 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: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -573.642092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.642092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.002421 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.239 local terms energy: -143.517085 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -48.863 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: 306 Temperature: 1.300000 Total energy: -563.796204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.441897 (E_RNA) where: Base-Base interactions energy: -429.241 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.001 local terms energy: -135.199727 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -48.224 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: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -491.669772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.669772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.376528 (E_RNA) where: Base-Base interactions energy: -365.958 where: short stacking energy: -133.350 Base-Backbone interact. energy: -0.140 local terms energy: -128.278989 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -617.359414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.359414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.790885 (E_RNA) where: Base-Base interactions energy: -450.507 where: short stacking energy: -175.121 Base-Backbone interact. energy: -0.000 local terms energy: -167.283290 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.375 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: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -610.926979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.926979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.014049 (E_RNA) where: Base-Base interactions energy: -448.889 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.043 local terms energy: -162.082393 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -50.983 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: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -601.241232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.241232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.831238 (E_RNA) where: Base-Base interactions energy: -437.589 where: short stacking energy: -173.889 Base-Backbone interact. energy: -0.608 local terms energy: -163.633864 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.489 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: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -584.481083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.481083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.644654 (E_RNA) where: Base-Base interactions energy: -434.232 where: short stacking energy: -163.143 Base-Backbone interact. energy: -0.005 local terms energy: -150.739386 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -604.973001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.973001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.133686 (E_RNA) where: Base-Base interactions energy: -444.003 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.008 local terms energy: -161.122570 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -598.315588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.315588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.589271 (E_RNA) where: Base-Base interactions energy: -441.747 where: short stacking energy: -172.759 Base-Backbone interact. energy: -0.007 local terms energy: -157.261303 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -575.862149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.862149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.247778 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.004 local terms energy: -153.455204 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -50.258 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: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -573.320096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.320096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.514525 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.280 local terms energy: -148.248768 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.194 (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: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -546.580149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.580149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.230802 (E_RNA) where: Base-Base interactions energy: -400.296 where: short stacking energy: -157.950 Base-Backbone interact. energy: -0.014 local terms energy: -147.228409 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -482.468667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.468667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.419029 (E_RNA) where: Base-Base interactions energy: -372.313 where: short stacking energy: -140.408 Base-Backbone interact. energy: -0.390 local terms energy: -112.716416 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -8.250 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -614.659399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.659399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.715501 (E_RNA) where: Base-Base interactions energy: -453.843 where: short stacking energy: -171.566 Base-Backbone interact. energy: -0.122 local terms energy: -160.750753 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.788 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: 308 Temperature: 0.950000 Total energy: -614.925448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.925448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.069736 (E_RNA) where: Base-Base interactions energy: -451.584 where: short stacking energy: -174.692 Base-Backbone interact. energy: -0.005 local terms energy: -163.480775 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -50.508 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: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -595.935350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.935350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.062869 (E_RNA) where: Base-Base interactions energy: -449.260 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.173 local terms energy: -146.630354 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -50.707 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: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -584.371574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.371574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.909167 (E_RNA) where: Base-Base interactions energy: -433.249 where: short stacking energy: -164.606 Base-Backbone interact. energy: -0.002 local terms energy: -152.101973 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -594.757473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.757473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.161877 (E_RNA) where: Base-Base interactions energy: -434.964 where: short stacking energy: -168.995 Base-Backbone interact. energy: -0.000 local terms energy: -160.197447 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -48.329 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: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -590.713638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.713638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.992186 (E_RNA) where: Base-Base interactions energy: -440.393 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.041 local terms energy: -150.558176 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -48.723 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: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -570.501101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.501101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.848476 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.001 local terms energy: -148.838992 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -573.360098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.360098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.760492 (E_RNA) where: Base-Base interactions energy: -432.271 where: short stacking energy: -164.917 Base-Backbone interact. energy: -0.290 local terms energy: -143.432704 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -546.146988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.146988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.851908 (E_RNA) where: Base-Base interactions energy: -407.902 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.846 local terms energy: -139.676897 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -475.425146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.425146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.276888 (E_RNA) where: Base-Base interactions energy: -356.141 where: short stacking energy: -135.692 Base-Backbone interact. energy: -0.165 local terms energy: -125.970772 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -40.133 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -620.858894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.858894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.998149 (E_RNA) where: Base-Base interactions energy: -457.287 where: short stacking energy: -176.615 Base-Backbone interact. energy: -0.002 local terms energy: -163.709730 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.970 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: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -605.745093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.950182 (E_RNA) where: Base-Base interactions energy: -448.803 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.085 local terms energy: -157.061570 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.328 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: 1 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -604.927260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.927260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144906 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.076 local terms energy: -168.039343 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -36.472 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -49.719 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: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -588.403729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.403729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.751356 (E_RNA) where: Base-Base interactions energy: -431.394 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.239 local terms energy: -157.118417 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -47.624 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -590.630891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.630891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.722771 (E_RNA) where: Base-Base interactions energy: -435.677 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.003 local terms energy: -155.042209 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -588.671221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.671221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.800877 (E_RNA) where: Base-Base interactions energy: -433.636 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.042 local terms energy: -155.122970 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.122 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: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -570.906147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.906147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.340054 (E_RNA) where: Base-Base interactions energy: -428.665 where: short stacking energy: -163.899 Base-Backbone interact. energy: -0.001 local terms energy: -142.674439 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -48.526 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -565.692781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.692781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.081205 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.001 local terms energy: -148.781617 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -549.066745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.066745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289109 (E_RNA) where: Base-Base interactions energy: -410.041 where: short stacking energy: -151.593 Base-Backbone interact. energy: -0.002 local terms energy: -140.355420 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -491.747014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.747014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.448542 (E_RNA) where: Base-Base interactions energy: -372.343 where: short stacking energy: -142.296 Base-Backbone interact. energy: -0.372 local terms energy: -121.733686 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -616.119749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.119749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.336285 (E_RNA) where: Base-Base interactions energy: -450.370 where: short stacking energy: -172.964 Base-Backbone interact. energy: -0.577 local terms energy: -165.389047 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -49.334 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: 310 Temperature: 0.950000 Total energy: -614.359936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.359936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.868803 (E_RNA) where: Base-Base interactions energy: -451.621 where: short stacking energy: -176.615 Base-Backbone interact. energy: -0.000 local terms energy: -163.247077 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -50.025 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: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -593.219045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.219045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.675536 (E_RNA) where: Base-Base interactions energy: -444.814 where: short stacking energy: -172.137 Base-Backbone interact. energy: -0.075 local terms energy: -149.216817 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -598.476507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.476507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.801557 (E_RNA) where: Base-Base interactions energy: -443.078 where: short stacking energy: -175.488 Base-Backbone interact. energy: -0.239 local terms energy: -155.484213 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -591.616436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.616436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861717 (E_RNA) where: Base-Base interactions energy: -437.853 where: short stacking energy: -164.850 Base-Backbone interact. energy: -0.001 local terms energy: -154.007264 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -49.164 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: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -586.763385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.763385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.246573 (E_RNA) where: Base-Base interactions energy: -430.675 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.001 local terms energy: -156.570772 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -51.060 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: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -578.198954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.198954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.625720 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -160.709 Base-Backbone interact. energy: -0.016 local terms energy: -154.053633 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.805 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -579.090476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.090476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.374368 (E_RNA) where: Base-Base interactions energy: -438.991 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.002 local terms energy: -140.381529 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -49.108 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: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -551.122626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.122626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.339129 (E_RNA) where: Base-Base interactions energy: -418.612 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.002 local terms energy: -132.724875 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -490.134629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.134629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.561722 (E_RNA) where: Base-Base interactions energy: -385.681 where: short stacking energy: -138.673 Base-Backbone interact. energy: 4.740 local terms energy: -109.621148 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -611.965645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.965645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.217239 (E_RNA) where: Base-Base interactions energy: -444.953 where: short stacking energy: -173.170 Base-Backbone interact. energy: -0.122 local terms energy: -167.142443 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -51.069 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: 311 Temperature: 0.950000 Total energy: -613.099777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.099777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.271124 (E_RNA) where: Base-Base interactions energy: -443.305 where: short stacking energy: -174.951 Base-Backbone interact. energy: -0.003 local terms energy: -169.962841 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -49.598 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: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -586.955824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.955824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.135134 (E_RNA) where: Base-Base interactions energy: -438.596 where: short stacking energy: -165.420 Base-Backbone interact. energy: -0.047 local terms energy: -148.491999 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -600.016791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.016791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.561426 (E_RNA) where: Base-Base interactions energy: -432.123 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.445 local terms energy: -167.993230 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -49.376 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: 5, replica: 1 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -585.812956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.812956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.032128 (E_RNA) where: Base-Base interactions energy: -432.539 where: short stacking energy: -166.962 Base-Backbone interact. energy: -0.211 local terms energy: -153.282112 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -47.676 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: 7 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -588.586828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.586828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.080803 (E_RNA) where: Base-Base interactions energy: -437.065 where: short stacking energy: -167.739 Base-Backbone interact. energy: -0.580 local terms energy: -151.435847 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -50.502 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: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -578.213656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.213656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.481644 (E_RNA) where: Base-Base interactions energy: -427.793 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.001 local terms energy: -150.687237 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -50.114 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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -568.124351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.124351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494389 (E_RNA) where: Base-Base interactions energy: -424.847 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.017 local terms energy: -143.666522 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -559.537595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.537595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.300816 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.001 local terms energy: -145.975287 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -44.809 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -501.107259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.107259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.591490 (E_RNA) where: Base-Base interactions energy: -367.417 where: short stacking energy: -135.532 Base-Backbone interact. energy: -0.259 local terms energy: -135.914976 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -38.459 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: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -613.921144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.921144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.157374 (E_RNA) where: Base-Base interactions energy: -454.548 where: short stacking energy: -177.377 Base-Backbone interact. energy: -0.002 local terms energy: -159.607415 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -50.145 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: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -603.218722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.218722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.670602 (E_RNA) where: Base-Base interactions energy: -440.828 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.000 local terms energy: -162.841879 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -51.096 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: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -601.746544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.746544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.525867 (E_RNA) where: Base-Base interactions energy: -435.168 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.001 local terms energy: -167.356479 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -26.774 tors. eta vs tors. theta energy: -51.654 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: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -585.362801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.362801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723933 (E_RNA) where: Base-Base interactions energy: -435.293 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.589 local terms energy: -149.841781 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -581.280848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.280848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.475465 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -159.562 Base-Backbone interact. energy: -0.491 local terms energy: -147.618610 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -49.317 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: 312 Temperature: 1.150000 Total energy: -575.491589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.491589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.544109 (E_RNA) where: Base-Base interactions energy: -435.771 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.002 local terms energy: -139.771229 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -572.656338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.656338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.934424 (E_RNA) where: Base-Base interactions energy: -433.353 where: short stacking energy: -165.893 Base-Backbone interact. energy: -0.001 local terms energy: -143.423139 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.843 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -577.408079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.408079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.623697 (E_RNA) where: Base-Base interactions energy: -427.180 where: short stacking energy: -160.786 Base-Backbone interact. energy: -0.125 local terms energy: -150.318955 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -49.662 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: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -575.238574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.238574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.556490 (E_RNA) where: Base-Base interactions energy: -432.003 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.124 local terms energy: -144.161285 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -49.349 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -508.288532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.288532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.508849 (E_RNA) where: Base-Base interactions energy: -398.581 where: short stacking energy: -147.393 Base-Backbone interact. energy: 4.524 local terms energy: -114.451840 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -614.740883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.740883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.989458 (E_RNA) where: Base-Base interactions energy: -445.936 where: short stacking energy: -174.257 Base-Backbone interact. energy: -0.001 local terms energy: -169.052386 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -52.171 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: 313 Temperature: 0.950000 Total energy: -608.251570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.251570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.444638 (E_RNA) where: Base-Base interactions energy: -440.050 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.001 local terms energy: -168.393347 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -48.909 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: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -601.396420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.396420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.552049 (E_RNA) where: Base-Base interactions energy: -448.224 where: short stacking energy: -170.363 Base-Backbone interact. energy: -0.042 local terms energy: -153.286039 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.317 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: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -598.959257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.959257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.463813 (E_RNA) where: Base-Base interactions energy: -432.863 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.574 local terms energy: -167.022132 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -33.797 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -586.990193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.990193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.668075 (E_RNA) where: Base-Base interactions energy: -436.811 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.212 local terms energy: -150.645362 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -48.481 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -587.835349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.835349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.906529 (E_RNA) where: Base-Base interactions energy: -437.345 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.043 local terms energy: -150.518567 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -50.744 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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -570.594758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.594758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.803337 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -157.737 Base-Backbone interact. energy: -0.239 local terms energy: -146.266411 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -47.788 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: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -577.161834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.161834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.677905 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.000 local terms energy: -153.315164 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -551.022592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.022592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.846475 (E_RNA) where: Base-Base interactions energy: -412.168 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.197 local terms energy: -139.481749 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -45.283 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: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -511.281545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.281545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.834019 (E_RNA) where: Base-Base interactions energy: -382.108 where: short stacking energy: -139.278 Base-Backbone interact. energy: 5.458 local terms energy: -137.184450 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -38.333 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: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -621.050345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.050345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.629647 (E_RNA) where: Base-Base interactions energy: -451.645 where: short stacking energy: -175.090 Base-Backbone interact. energy: -0.577 local terms energy: -169.407199 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -51.737 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -607.313688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.313688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.595474 (E_RNA) where: Base-Base interactions energy: -443.468 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.003 local terms energy: -164.124628 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -51.578 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: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -595.661434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.661434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.436570 (E_RNA) where: Base-Base interactions energy: -427.762 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.004 local terms energy: -168.670090 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.490 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: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -603.851167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.992971 (E_RNA) where: Base-Base interactions energy: -444.572 where: short stacking energy: -172.831 Base-Backbone interact. energy: -0.001 local terms energy: -159.420391 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -48.566 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: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -593.456644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.456644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.765977 (E_RNA) where: Base-Base interactions energy: -434.963 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.000 local terms energy: -158.802169 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -51.779 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -573.179802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.179802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.318858 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.001 local terms energy: -144.912981 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -576.883241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.883241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.050899 (E_RNA) where: Base-Base interactions energy: -437.653 where: short stacking energy: -159.300 Base-Backbone interact. energy: -0.456 local terms energy: -138.941995 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.241 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: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -575.875867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.875867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.307692 (E_RNA) where: Base-Base interactions energy: -420.536 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.001 local terms energy: -155.771063 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -563.796603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.003425 (E_RNA) where: Base-Base interactions energy: -437.530 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.002 local terms energy: -126.471749 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -45.446 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: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -504.170597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.170597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.060225 (E_RNA) where: Base-Base interactions energy: -384.476 where: short stacking energy: -132.038 Base-Backbone interact. energy: 0.409 local terms energy: -122.992481 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 2.890 (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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -616.466745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.466745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.607859 (E_RNA) where: Base-Base interactions energy: -458.368 where: short stacking energy: -174.069 Base-Backbone interact. energy: -0.238 local terms energy: -158.001808 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -24.427 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: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -610.934983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.934983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.013894 (E_RNA) where: Base-Base interactions energy: -451.762 where: short stacking energy: -166.290 Base-Backbone interact. energy: -0.001 local terms energy: -159.250644 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -51.190 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: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -597.903395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.903395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.132265 (E_RNA) where: Base-Base interactions energy: -440.643 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.216 local terms energy: -157.273160 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -50.303 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: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -591.026644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.026644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.295177 (E_RNA) where: Base-Base interactions energy: -434.410 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.587 local terms energy: -156.298106 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -51.325 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: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -586.307601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.307601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.694560 (E_RNA) where: Base-Base interactions energy: -426.025 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.400 local terms energy: -160.270201 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.778 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: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -588.402278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.402278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.510059 (E_RNA) where: Base-Base interactions energy: -433.107 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.242 local terms energy: -155.161370 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -576.780288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.780288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.937846 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.008 local terms energy: -147.327259 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.160 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: 315 Temperature: 1.250000 Total energy: -563.780242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.780242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.113185 (E_RNA) where: Base-Base interactions energy: -423.553 where: short stacking energy: -159.343 Base-Backbone interact. energy: -0.003 local terms energy: -140.557245 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -550.810803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.810803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.835166 (E_RNA) where: Base-Base interactions energy: -415.552 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.001 local terms energy: -136.818428 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -485.125594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.125594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.184440 (E_RNA) where: Base-Base interactions energy: -357.790 where: short stacking energy: -126.984 Base-Backbone interact. energy: -2.083 local terms energy: -129.311418 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 4.059 (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: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -613.952930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.952930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.322764 (E_RNA) where: Base-Base interactions energy: -451.578 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.006 local terms energy: -162.739545 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -610.238961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.238961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.818746 (E_RNA) where: Base-Base interactions energy: -450.426 where: short stacking energy: -176.326 Base-Backbone interact. energy: -0.002 local terms energy: -160.389974 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -49.995 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: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -602.874265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.874265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.224808 (E_RNA) where: Base-Base interactions energy: -446.206 where: short stacking energy: -173.327 Base-Backbone interact. energy: -0.001 local terms energy: -157.017986 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -50.555 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -600.587325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.587325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.023285 (E_RNA) where: Base-Base interactions energy: -438.935 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.000 local terms energy: -162.087851 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -50.406 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: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -594.360508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.360508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.454599 (E_RNA) where: Base-Base interactions energy: -431.678 where: short stacking energy: -161.862 Base-Backbone interact. energy: 0.313 local terms energy: -163.089515 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -584.746596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.746596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.253588 (E_RNA) where: Base-Base interactions energy: -435.483 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.002 local terms energy: -150.112599 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -27.284 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -570.277392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.277392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.549931 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -162.689 Base-Backbone interact. energy: -0.044 local terms energy: -136.416321 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -560.858792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.858792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.702793 (E_RNA) where: Base-Base interactions energy: -420.411 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.252 local terms energy: -141.039304 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.844 (S_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: 316 Temperature: 1.300000 Total energy: -504.475701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.475701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.463039 (E_RNA) where: Base-Base interactions energy: -390.480 where: short stacking energy: -137.351 Base-Backbone interact. energy: 0.408 local terms energy: -117.390622 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -40.344 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: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -555.353675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.353675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.406287 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.002 local terms energy: -150.742295 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -614.426848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.426848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.571864 (E_RNA) where: Base-Base interactions energy: -445.711 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.000 local terms energy: -168.860671 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -608.016349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.016349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.228615 (E_RNA) where: Base-Base interactions energy: -445.155 where: short stacking energy: -171.338 Base-Backbone interact. energy: -0.123 local terms energy: -162.950897 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -35.095 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.712 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: 317 Temperature: 1.000000 Total energy: -595.652590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.652590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.739111 (E_RNA) where: Base-Base interactions energy: -434.040 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.001 local terms energy: -161.698046 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -50.477 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: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -596.978761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.158884 (E_RNA) where: Base-Base interactions energy: -442.213 where: short stacking energy: -168.812 Base-Backbone interact. energy: -0.004 local terms energy: -154.941907 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -48.560 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: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -602.734400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.734400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.450744 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -166.625 Base-Backbone interact. energy: -0.082 local terms energy: -168.730659 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -51.035 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: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -572.641463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.641463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038496 (E_RNA) where: Base-Base interactions energy: -425.763 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.002 local terms energy: -149.227665 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -577.463742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.463742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.547624 (E_RNA) where: Base-Base interactions energy: -431.496 where: short stacking energy: -164.781 Base-Backbone interact. energy: -0.303 local terms energy: -145.748389 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -571.800568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.800568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.239215 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.002 local terms energy: -151.526045 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -46.116 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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -512.852832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.852832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.738447 (E_RNA) where: Base-Base interactions energy: -384.274 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.096 local terms energy: -131.500330 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -570.463484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.463484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.676347 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.489 local terms energy: -141.530560 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -617.476938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.476938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.664503 (E_RNA) where: Base-Base interactions energy: -456.380 where: short stacking energy: -172.669 Base-Backbone interact. energy: -0.012 local terms energy: -161.272576 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -610.412503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.412503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.510503 (E_RNA) where: Base-Base interactions energy: -453.609 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.242 local terms energy: -156.658660 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.319 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: 318 Temperature: 1.000000 Total energy: -602.975237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.975237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.062610 (E_RNA) where: Base-Base interactions energy: -444.344 where: short stacking energy: -170.022 Base-Backbone interact. energy: 0.078 local terms energy: -158.796876 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -49.927 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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -596.392585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.392585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.769641 (E_RNA) where: Base-Base interactions energy: -438.821 where: short stacking energy: -169.950 Base-Backbone interact. energy: -0.001 local terms energy: -157.948307 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -49.017 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: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -598.118180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.118180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.357491 (E_RNA) where: Base-Base interactions energy: -438.457 where: short stacking energy: -169.506 Base-Backbone interact. energy: -0.123 local terms energy: -159.777492 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -50.521 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -580.844389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.844389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.950996 (E_RNA) where: Base-Base interactions energy: -427.172 where: short stacking energy: -163.537 Base-Backbone interact. energy: -0.001 local terms energy: -153.777985 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.691 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: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -571.123878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.123878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.612382 (E_RNA) where: Base-Base interactions energy: -422.400 where: short stacking energy: -156.786 Base-Backbone interact. energy: -0.043 local terms energy: -149.170373 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -563.412578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.412578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.955972 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.052 local terms energy: -149.992897 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -568.002292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.002292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.249276 (E_RNA) where: Base-Base interactions energy: -422.396 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.038 local terms energy: -145.815332 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -486.530208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.530208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.507552 (E_RNA) where: Base-Base interactions energy: -357.673 where: short stacking energy: -137.353 Base-Backbone interact. energy: -1.076 local terms energy: -131.050858 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -610.763313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.763313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.114005 (E_RNA) where: Base-Base interactions energy: -446.634 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.003 local terms energy: -164.476596 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -49.288 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: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -613.784355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.784355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.154241 (E_RNA) where: Base-Base interactions energy: -447.030 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.002 local terms energy: -167.122917 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -49.047 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -596.619556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.619556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.825789 (E_RNA) where: Base-Base interactions energy: -434.168 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.002 local terms energy: -164.517838 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -32.128 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.862 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -590.689468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.689468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.923192 (E_RNA) where: Base-Base interactions energy: -436.774 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.055 local terms energy: -154.094880 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -48.982 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: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -579.835168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.835168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.967074 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.009 local terms energy: -158.368933 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -582.701542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.701542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.254076 (E_RNA) where: Base-Base interactions energy: -430.136 where: short stacking energy: -164.996 Base-Backbone interact. energy: -0.159 local terms energy: -152.959517 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -47.488 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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -582.882513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.882513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.004186 (E_RNA) where: Base-Base interactions energy: -436.998 where: short stacking energy: -161.562 Base-Backbone interact. energy: 0.414 local terms energy: -146.420554 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -559.841964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.841964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.130903 (E_RNA) where: Base-Base interactions energy: -426.426 where: short stacking energy: -169.359 Base-Backbone interact. energy: -0.008 local terms energy: -136.325070 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -557.269827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.269827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.885170 (E_RNA) where: Base-Base interactions energy: -423.864 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.006 local terms energy: -134.024966 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -516.455565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.455565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.899672 (E_RNA) where: Base-Base interactions energy: -401.237 where: short stacking energy: -149.097 Base-Backbone interact. energy: 3.497 local terms energy: -120.287031 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -611.534724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.534724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.824813 (E_RNA) where: Base-Base interactions energy: -451.892 where: short stacking energy: -171.898 Base-Backbone interact. energy: -0.020 local terms energy: -159.913155 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.350 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: 320 Temperature: 0.950000 Total energy: -600.879163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.879163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.068223 (E_RNA) where: Base-Base interactions energy: -439.998 where: short stacking energy: -167.143 Base-Backbone interact. energy: 0.644 local terms energy: -161.714996 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -49.604 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: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -597.853867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.853867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.966852 (E_RNA) where: Base-Base interactions energy: -447.229 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.291 local terms energy: -152.599168 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -589.100921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.100921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346113 (E_RNA) where: Base-Base interactions energy: -441.554 where: short stacking energy: -170.498 Base-Backbone interact. energy: -0.000 local terms energy: -147.792188 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -589.079678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.079678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.522096 (E_RNA) where: Base-Base interactions energy: -431.691 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.000 local terms energy: -157.830934 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -51.485 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: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -575.702411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.702411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.644549 (E_RNA) where: Base-Base interactions energy: -428.682 where: short stacking energy: -161.399 Base-Backbone interact. energy: -0.001 local terms energy: -147.961971 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -49.041 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -576.945126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.945126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.176426 (E_RNA) where: Base-Base interactions energy: -424.717 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.005 local terms energy: -152.587714 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -51.875 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -567.048139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.048139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.509008 (E_RNA) where: Base-Base interactions energy: -409.677 where: short stacking energy: -154.092 Base-Backbone interact. energy: -0.001 local terms energy: -157.831413 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -47.026 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: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -539.502146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.502146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.169472 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -150.774 Base-Backbone interact. energy: 0.076 local terms energy: -137.303072 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -499.542957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.542957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.044884 (E_RNA) where: Base-Base interactions energy: -362.719 where: short stacking energy: -139.139 Base-Backbone interact. energy: -1.379 local terms energy: -137.947516 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -40.012 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: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -613.234104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.234104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.311193 (E_RNA) where: Base-Base interactions energy: -446.405 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.002 local terms energy: -166.903569 where: bonds (distance) C4'-P energy: -28.562 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -606.267481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.267481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.461392 (E_RNA) where: Base-Base interactions energy: -437.093 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.005 local terms energy: -170.039097 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -606.808948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.808948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.367916 (E_RNA) where: Base-Base interactions energy: -447.086 where: short stacking energy: -167.650 Base-Backbone interact. energy: -0.590 local terms energy: -159.692545 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -52.459 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -598.899148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.899148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.082757 (E_RNA) where: Base-Base interactions energy: -435.317 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.001 local terms energy: -163.764916 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -585.635502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.635502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.979196 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -161.034 Base-Backbone interact. energy: -0.440 local terms energy: -147.605891 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -49.330 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: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -582.782762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.782762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.118632 (E_RNA) where: Base-Base interactions energy: -418.345 where: short stacking energy: -158.124 Base-Backbone interact. energy: -0.001 local terms energy: -164.773179 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -47.779 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: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -580.718101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.718101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.875504 (E_RNA) where: Base-Base interactions energy: -433.685 where: short stacking energy: -166.851 Base-Backbone interact. energy: -0.001 local terms energy: -147.742562 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -558.309565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.309565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.026909 (E_RNA) where: Base-Base interactions energy: -410.121 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.229 local terms energy: -151.922332 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.245 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -562.410269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.410269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.868141 (E_RNA) where: Base-Base interactions energy: -424.181 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.590 local terms energy: -138.392677 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -512.173417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.173417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.631922 (E_RNA) where: Base-Base interactions energy: -378.006 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.077 local terms energy: -134.548192 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -38.338 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: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -611.340278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.340278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.632154 (E_RNA) where: Base-Base interactions energy: -451.520 where: short stacking energy: -175.799 Base-Backbone interact. energy: -0.204 local terms energy: -159.908193 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -48.887 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: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -597.961888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.961888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.095022 (E_RNA) where: Base-Base interactions energy: -439.807 where: short stacking energy: -158.351 Base-Backbone interact. energy: -0.001 local terms energy: -158.871333 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -603.117683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.117683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.726910 (E_RNA) where: Base-Base interactions energy: -443.331 where: short stacking energy: -169.455 Base-Backbone interact. energy: -0.575 local terms energy: -159.820799 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -52.869 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: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -593.529889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.529889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.648290 (E_RNA) where: Base-Base interactions energy: -441.129 where: short stacking energy: -165.030 Base-Backbone interact. energy: -0.239 local terms energy: -152.280498 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -49.591 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: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -591.140892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.140892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.384525 (E_RNA) where: Base-Base interactions energy: -441.264 where: short stacking energy: -168.794 Base-Backbone interact. energy: -0.007 local terms energy: -150.113595 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -575.160106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.160106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.770485 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -166.020 Base-Backbone interact. energy: -0.013 local terms energy: -150.159464 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -47.785 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: 7, replica: 9 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -579.626230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.626230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.063814 (E_RNA) where: Base-Base interactions energy: -429.618 where: short stacking energy: -162.687 Base-Backbone interact. energy: -0.248 local terms energy: -153.150433 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.952 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -587.802377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.802377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.259708 (E_RNA) where: Base-Base interactions energy: -426.950 where: short stacking energy: -166.846 Base-Backbone interact. energy: -0.000 local terms energy: -164.772859 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.464 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -549.159628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.159628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.925858 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.045 local terms energy: -135.660694 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -48.307 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: 10, replica: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -490.312116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.312116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.318708 (E_RNA) where: Base-Base interactions energy: -373.591 where: short stacking energy: -139.371 Base-Backbone interact. energy: 0.063 local terms energy: -120.919205 where: bonds (distance) C4'-P energy: -9.797 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -39.029 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -609.752226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.752226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.966301 (E_RNA) where: Base-Base interactions energy: -449.392 where: short stacking energy: -170.235 Base-Backbone interact. energy: -0.001 local terms energy: -160.573729 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.914 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -612.594760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.594760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.958300 (E_RNA) where: Base-Base interactions energy: -448.777 where: short stacking energy: -173.220 Base-Backbone interact. energy: -0.011 local terms energy: -164.170769 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -50.283 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: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -596.961849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.961849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.173327 (E_RNA) where: Base-Base interactions energy: -439.031 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.002 local terms energy: -158.140428 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -596.548463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.548463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.748539 (E_RNA) where: Base-Base interactions energy: -442.064 where: short stacking energy: -172.563 Base-Backbone interact. energy: -0.001 local terms energy: -154.684125 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -49.080 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -585.835104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.835104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.194467 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -166.224 Base-Backbone interact. energy: -0.000 local terms energy: -154.301883 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -50.428 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: 6, replica: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -578.689191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.689191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.977088 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.006 local terms energy: -153.690031 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.698 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -580.909401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.909401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.194121 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -165.060 Base-Backbone interact. energy: -0.009 local terms energy: -151.790028 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -48.334 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -556.413006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.413006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.703860 (E_RNA) where: Base-Base interactions energy: -420.313 where: short stacking energy: -160.507 Base-Backbone interact. energy: -0.005 local terms energy: -136.385264 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -564.736438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.736438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.971656 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -161.151 Base-Backbone interact. energy: -0.168 local terms energy: -141.306741 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -497.227358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.227358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.492289 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -135.177 Base-Backbone interact. energy: -1.003 local terms energy: -120.567452 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 2.265 (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: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -610.972855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.972855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.510181 (E_RNA) where: Base-Base interactions energy: -452.153 where: short stacking energy: -175.367 Base-Backbone interact. energy: -0.082 local terms energy: -159.274829 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.250 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: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -606.495171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.495171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.640095 (E_RNA) where: Base-Base interactions energy: -448.023 where: short stacking energy: -169.057 Base-Backbone interact. energy: -0.005 local terms energy: -158.772466 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.145 (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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -596.641786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.641786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.781115 (E_RNA) where: Base-Base interactions energy: -449.358 where: short stacking energy: -174.969 Base-Backbone interact. energy: -0.001 local terms energy: -147.422067 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -582.394067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.394067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.607461 (E_RNA) where: Base-Base interactions energy: -434.150 where: short stacking energy: -165.460 Base-Backbone interact. energy: -0.002 local terms energy: -148.455355 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -48.277 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: 9 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -589.820856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.820856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.262920 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.211 local terms energy: -154.669153 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.622 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: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -578.631204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.631204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.858285 (E_RNA) where: Base-Base interactions energy: -427.197 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.004 local terms energy: -151.657679 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -581.658786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.658786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.970996 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.042 local terms energy: -154.128399 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -548.485760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.485760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.606718 (E_RNA) where: Base-Base interactions energy: -412.255 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.124 local terms energy: -139.671375 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -46.979 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.444 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -520.290705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.290705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.329148 (E_RNA) where: Base-Base interactions energy: -381.707 where: short stacking energy: -136.550 Base-Backbone interact. energy: -1.090 local terms energy: -138.532408 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -39.665 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: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -556.601183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.601183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.127711 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -152.100 Base-Backbone interact. energy: -0.054 local terms energy: -141.930586 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -609.136174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.136174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.410965 (E_RNA) where: Base-Base interactions energy: -445.173 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.240 local terms energy: -163.997737 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -26.127 tors. eta vs tors. theta energy: -47.395 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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -610.836188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.836188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.048894 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -173.898 Base-Backbone interact. energy: -0.001 local terms energy: -164.885854 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -603.133741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.133741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.279278 (E_RNA) where: Base-Base interactions energy: -443.998 where: short stacking energy: -164.234 Base-Backbone interact. energy: -0.693 local terms energy: -158.588989 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -595.381024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.381024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469737 (E_RNA) where: Base-Base interactions energy: -441.302 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.001 local terms energy: -154.981075 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -578.927322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.927322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.385330 (E_RNA) where: Base-Base interactions energy: -426.897 where: short stacking energy: -160.290 Base-Backbone interact. energy: -0.600 local terms energy: -154.885089 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.997 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -584.768221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.768221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818272 (E_RNA) where: Base-Base interactions energy: -439.836 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.003 local terms energy: -144.978647 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -49.097 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: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -572.683274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.683274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.199529 (E_RNA) where: Base-Base interactions energy: -435.697 where: short stacking energy: -174.767 Base-Backbone interact. energy: -0.130 local terms energy: -137.371978 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -49.481 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: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -549.171179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.171179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.448938 (E_RNA) where: Base-Base interactions energy: -410.753 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.001 local terms energy: -138.694352 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -45.229 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -504.617474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.617474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.735015 (E_RNA) where: Base-Base interactions energy: -380.105 where: short stacking energy: -137.593 Base-Backbone interact. energy: 0.063 local terms energy: -126.693496 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -35.250 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: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -563.351565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.351565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010220 (E_RNA) where: Base-Base interactions energy: -422.271 where: short stacking energy: -163.391 Base-Backbone interact. energy: 0.011 local terms energy: -142.272890 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -616.115402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.115402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.203282 (E_RNA) where: Base-Base interactions energy: -451.010 where: short stacking energy: -175.254 Base-Backbone interact. energy: -0.001 local terms energy: -165.191931 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -49.795 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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -608.976106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.976106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.285815 (E_RNA) where: Base-Base interactions energy: -454.641 where: short stacking energy: -176.152 Base-Backbone interact. energy: -0.001 local terms energy: -154.643232 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -48.871 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: 3, replica: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -594.452952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.452952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.673466 (E_RNA) where: Base-Base interactions energy: -439.574 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.004 local terms energy: -155.706870 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -593.492387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.492387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.818389 (E_RNA) where: Base-Base interactions energy: -440.597 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.591 local terms energy: -152.631217 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.651 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: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -590.669953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.669953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.875897 (E_RNA) where: Base-Base interactions energy: -438.326 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.001 local terms energy: -152.549095 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.282 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: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -572.017782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.017782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.423923 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.817 local terms energy: -141.111920 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -49.425 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -558.679032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.679032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.222651 (E_RNA) where: Base-Base interactions energy: -410.925 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.076 local terms energy: -148.221808 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -47.085 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: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -563.690544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.690544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110422 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.002 local terms energy: -142.004196 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -555.899972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.899972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.119176 (E_RNA) where: Base-Base interactions energy: -413.976 where: short stacking energy: -148.506 Base-Backbone interact. energy: -0.032 local terms energy: -142.304304 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -501.254025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.254025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.130211 (E_RNA) where: Base-Base interactions energy: -380.101 where: short stacking energy: -139.764 Base-Backbone interact. energy: -0.583 local terms energy: -122.165056 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -614.759261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.759261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.892646 (E_RNA) where: Base-Base interactions energy: -445.554 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.002 local terms energy: -169.336914 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.376 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: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -608.944813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.944813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.255776 (E_RNA) where: Base-Base interactions energy: -438.907 where: short stacking energy: -171.787 Base-Backbone interact. energy: -0.002 local terms energy: -170.346628 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -49.011 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -598.378015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.378015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766138 (E_RNA) where: Base-Base interactions energy: -444.273 where: short stacking energy: -169.326 Base-Backbone interact. energy: -0.013 local terms energy: -154.479973 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -599.184058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.184058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.760492 (E_RNA) where: Base-Base interactions energy: -443.207 where: short stacking energy: -166.160 Base-Backbone interact. energy: -0.123 local terms energy: -156.430452 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -48.927 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: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -591.929710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.929710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.090269 (E_RNA) where: Base-Base interactions energy: -437.563 where: short stacking energy: -170.528 Base-Backbone interact. energy: -0.012 local terms energy: -154.514914 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -569.982249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.982249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.385716 (E_RNA) where: Base-Base interactions energy: -425.988 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.293 local terms energy: -144.488223 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -50.683 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -563.678955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.375220 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -156.003 Base-Backbone interact. energy: -0.001 local terms energy: -145.897366 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -550.577650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.577650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.768355 (E_RNA) where: Base-Base interactions energy: -422.811 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.157 local terms energy: -129.163070 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -565.343594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.343594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.104797 (E_RNA) where: Base-Base interactions energy: -413.991 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.001 local terms energy: -152.112719 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -27.948 tors. eta vs tors. theta energy: -46.900 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: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -491.979730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.979730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.429822 (E_RNA) where: Base-Base interactions energy: -376.469 where: short stacking energy: -132.189 Base-Backbone interact. energy: -0.440 local terms energy: -119.932888 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 4.450 (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: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -620.067115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.067115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.146014 (E_RNA) where: Base-Base interactions energy: -457.548 where: short stacking energy: -173.819 Base-Backbone interact. energy: -0.000 local terms energy: -162.598022 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.900 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: 328 Temperature: 0.950000 Total energy: -607.854180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.854180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.063695 (E_RNA) where: Base-Base interactions energy: -445.689 where: short stacking energy: -170.571 Base-Backbone interact. energy: -0.001 local terms energy: -162.373872 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -50.234 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: 328 Temperature: 1.000000 Total energy: -605.918158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.918158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.693915 (E_RNA) where: Base-Base interactions energy: -441.491 where: short stacking energy: -168.323 Base-Backbone interact. energy: -0.000 local terms energy: -165.202216 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.997 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -608.724514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.724514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.859211 (E_RNA) where: Base-Base interactions energy: -449.754 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.198 local terms energy: -158.906583 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -51.269 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: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -576.544739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.544739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.220393 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.281 local terms energy: -152.820311 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -50.373 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -586.481057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.481057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.642327 (E_RNA) where: Base-Base interactions energy: -428.767 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.002 local terms energy: -157.873750 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -48.610 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: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -564.128341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.128341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.462379 (E_RNA) where: Base-Base interactions energy: -419.164 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.002 local terms energy: -145.295981 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -48.380 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: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -557.330628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.330628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.792201 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.004 local terms energy: -136.067343 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -556.572643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.572643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.285640 (E_RNA) where: Base-Base interactions energy: -402.342 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.001 local terms energy: -155.651120 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -493.577291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.577291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.025971 (E_RNA) where: Base-Base interactions energy: -364.631 where: short stacking energy: -139.521 Base-Backbone interact. energy: -0.102 local terms energy: -133.292121 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -614.686070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.686070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.838463 (E_RNA) where: Base-Base interactions energy: -454.696 where: short stacking energy: -177.092 Base-Backbone interact. energy: -0.044 local terms energy: -160.098982 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.208 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: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -608.280277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.280277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.653478 (E_RNA) where: Base-Base interactions energy: -441.403 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.240 local terms energy: -167.010137 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -50.595 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: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -606.317776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.317776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.324773 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.239 local terms energy: -160.585903 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -598.493377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.493377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.619558 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.011 local terms energy: -156.325540 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -579.782223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.782223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342665 (E_RNA) where: Base-Base interactions energy: -436.663 where: short stacking energy: -168.829 Base-Backbone interact. energy: -0.313 local terms energy: -143.367123 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.255 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: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -579.389936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.389936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.588753 (E_RNA) where: Base-Base interactions energy: -428.734 where: short stacking energy: -162.056 Base-Backbone interact. energy: -0.004 local terms energy: -150.850816 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -49.814 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: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -575.119779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.119779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.477429 (E_RNA) where: Base-Base interactions energy: -429.854 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.006 local terms energy: -145.618141 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -47.469 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: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -554.879060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.879060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.561784 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -154.573 Base-Backbone interact. energy: 1.199 local terms energy: -138.060800 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -551.391215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.391215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.600047 (E_RNA) where: Base-Base interactions energy: -412.850 where: short stacking energy: -155.860 Base-Backbone interact. energy: -0.001 local terms energy: -140.401287 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -494.802468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.802468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.215890 (E_RNA) where: Base-Base interactions energy: -373.957 where: short stacking energy: -142.101 Base-Backbone interact. energy: 0.028 local terms energy: -132.449132 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 10.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -618.351159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.351159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.832783 (E_RNA) where: Base-Base interactions energy: -446.854 where: short stacking energy: -176.235 Base-Backbone interact. energy: -0.001 local terms energy: -173.221257 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -36.463 flat angles P-C4'-P energy: -29.535 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -607.931140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.931140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.030542 (E_RNA) where: Base-Base interactions energy: -442.903 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.001 local terms energy: -165.126093 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -598.692644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.692644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.833351 (E_RNA) where: Base-Base interactions energy: -442.955 where: short stacking energy: -169.155 Base-Backbone interact. energy: -0.001 local terms energy: -155.877450 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -50.085 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: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -600.271289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.271289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.732488 (E_RNA) where: Base-Base interactions energy: -444.181 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.001 local terms energy: -156.550456 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -50.826 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -596.354556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.354556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.591137 (E_RNA) where: Base-Base interactions energy: -434.581 where: short stacking energy: -166.770 Base-Backbone interact. energy: -0.025 local terms energy: -162.602141 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -573.082824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.082824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.641823 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.002 local terms energy: -143.246045 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -48.666 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: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -569.473488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.473488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.026016 (E_RNA) where: Base-Base interactions energy: -415.318 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.253 local terms energy: -154.455525 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -35.461 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -49.315 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: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -571.749873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.749873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973500 (E_RNA) where: Base-Base interactions energy: -426.429 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.002 local terms energy: -145.542484 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -553.391104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.391104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.024732 (E_RNA) where: Base-Base interactions energy: -408.852 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.041 local terms energy: -145.525126 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -496.071195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.071195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.770253 (E_RNA) where: Base-Base interactions energy: -381.473 where: short stacking energy: -138.124 Base-Backbone interact. energy: 1.289 local terms energy: -119.586470 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 3.699 (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: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -624.490922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.490922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.805087 (E_RNA) where: Base-Base interactions energy: -454.204 where: short stacking energy: -175.748 Base-Backbone interact. energy: -0.000 local terms energy: -170.675687 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -626.637019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.637019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.793373 (E_RNA) where: Base-Base interactions energy: -453.458 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.239 local terms energy: -173.096019 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -34.592 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.725 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -605.426819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.426819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.625003 (E_RNA) where: Base-Base interactions energy: -449.314 where: short stacking energy: -172.264 Base-Backbone interact. energy: -0.004 local terms energy: -156.307039 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -50.641 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: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -597.333544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.333544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.535042 (E_RNA) where: Base-Base interactions energy: -438.209 where: short stacking energy: -171.783 Base-Backbone interact. energy: -0.001 local terms energy: -159.735789 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -590.632411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.632411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735124 (E_RNA) where: Base-Base interactions energy: -436.178 where: short stacking energy: -166.302 Base-Backbone interact. energy: -0.007 local terms energy: -154.550720 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -587.683834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.683834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023487 (E_RNA) where: Base-Base interactions energy: -436.310 where: short stacking energy: -169.237 Base-Backbone interact. energy: -0.000 local terms energy: -153.043051 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -567.829841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.143628 (E_RNA) where: Base-Base interactions energy: -426.649 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.037 local terms energy: -143.578883 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.121 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -573.314722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.314722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630686 (E_RNA) where: Base-Base interactions energy: -423.643 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.128 local terms energy: -150.487118 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -48.436 Dist. restrs. and SS energy: 0.316 (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: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -566.206100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.206100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.472494 (E_RNA) where: Base-Base interactions energy: -423.284 where: short stacking energy: -169.172 Base-Backbone interact. energy: -0.005 local terms energy: -143.183998 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -504.522198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.522198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.682493 (E_RNA) where: Base-Base interactions energy: -384.110 where: short stacking energy: -145.413 Base-Backbone interact. energy: 1.985 local terms energy: -123.557902 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 1.160 (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: 332 Temperature: 0.900000 Total energy: -624.355638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.355638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.394861 (E_RNA) where: Base-Base interactions energy: -459.175 where: short stacking energy: -178.409 Base-Backbone interact. energy: -0.157 local terms energy: -165.481891 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -615.869096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.869096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.930005 (E_RNA) where: Base-Base interactions energy: -452.894 where: short stacking energy: -175.526 Base-Backbone interact. energy: -0.041 local terms energy: -162.994327 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -27.501 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -603.067955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.067955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.270028 (E_RNA) where: Base-Base interactions energy: -442.224 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.001 local terms energy: -161.045345 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -49.532 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: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -595.069926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.069926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.349264 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -163.103 Base-Backbone interact. energy: -0.330 local terms energy: -161.946377 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -51.563 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: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -583.958194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.958194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.992538 (E_RNA) where: Base-Base interactions energy: -424.886 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.601 local terms energy: -158.505339 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -584.069429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.069429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.455596 (E_RNA) where: Base-Base interactions energy: -444.787 where: short stacking energy: -169.840 Base-Backbone interact. energy: -0.001 local terms energy: -140.420567 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -577.908328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.908328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.195341 (E_RNA) where: Base-Base interactions energy: -440.396 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.292 local terms energy: -137.507355 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -570.782556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.066857 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -159.080 Base-Backbone interact. energy: 1.130 local terms energy: -149.970932 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -51.600 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -574.770014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.770014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.060055 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -168.498 Base-Backbone interact. energy: -0.002 local terms energy: -149.178084 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -50.970 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: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -489.001250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.001250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.457643 (E_RNA) where: Base-Base interactions energy: -374.168 where: short stacking energy: -137.980 Base-Backbone interact. energy: 1.626 local terms energy: -117.915610 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -9.144 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -613.984563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.984563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.194899 (E_RNA) where: Base-Base interactions energy: -450.343 where: short stacking energy: -178.797 Base-Backbone interact. energy: -0.000 local terms energy: -163.851697 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -609.960351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.960351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.236864 (E_RNA) where: Base-Base interactions energy: -452.131 where: short stacking energy: -172.412 Base-Backbone interact. energy: -0.042 local terms energy: -158.064728 where: bonds (distance) C4'-P energy: -27.909 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.727 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: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -604.562475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.562475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.722392 (E_RNA) where: Base-Base interactions energy: -435.868 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.003 local terms energy: -168.851422 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -34.670 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -589.854636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.854636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.178807 (E_RNA) where: Base-Base interactions energy: -439.831 where: short stacking energy: -167.752 Base-Backbone interact. energy: -0.010 local terms energy: -150.338454 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -48.789 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: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -595.864930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.864930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.042618 (E_RNA) where: Base-Base interactions energy: -444.870 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.001 local terms energy: -151.171788 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -46.839 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -571.660601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.660601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.906017 (E_RNA) where: Base-Base interactions energy: -420.750 where: short stacking energy: -161.211 Base-Backbone interact. energy: -0.010 local terms energy: -151.145275 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.747 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: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -572.097768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.097768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389136 (E_RNA) where: Base-Base interactions energy: -430.717 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.172 local terms energy: -141.499961 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -582.443395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.443395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.681751 (E_RNA) where: Base-Base interactions energy: -429.392 where: short stacking energy: -163.346 Base-Backbone interact. energy: -0.587 local terms energy: -152.702546 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -558.358454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.358454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.737130 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -155.110 Base-Backbone interact. energy: 0.325 local terms energy: -137.552312 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -501.007489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.007489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.216123 (E_RNA) where: Base-Base interactions energy: -376.184 where: short stacking energy: -140.360 Base-Backbone interact. energy: 3.517 local terms energy: -129.616221 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -619.126906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.126906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.213497 (E_RNA) where: Base-Base interactions energy: -448.827 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.000 local terms energy: -170.559977 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -27.013 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -606.908787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.908787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.438330 (E_RNA) where: Base-Base interactions energy: -443.069 where: short stacking energy: -168.689 Base-Backbone interact. energy: -0.001 local terms energy: -164.369130 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -35.190 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -49.965 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: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -594.038691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.038691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.257012 (E_RNA) where: Base-Base interactions energy: -432.663 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.000 local terms energy: -161.984849 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -589.574908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.574908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.974760 (E_RNA) where: Base-Base interactions energy: -433.192 where: short stacking energy: -169.617 Base-Backbone interact. energy: -0.002 local terms energy: -156.780609 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -50.415 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: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -590.401947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.401947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.542092 (E_RNA) where: Base-Base interactions energy: -440.794 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.280 local terms energy: -149.467638 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -594.094165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.094165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.414217 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.001 local terms energy: -159.667037 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -572.573114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.573114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.778938 (E_RNA) where: Base-Base interactions energy: -418.396 where: short stacking energy: -158.912 Base-Backbone interact. energy: -0.001 local terms energy: -154.381322 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -567.525142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.525142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534141 (E_RNA) where: Base-Base interactions energy: -423.655 where: short stacking energy: -166.307 Base-Backbone interact. energy: -0.042 local terms energy: -144.836306 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -49.258 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -553.872902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.872902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.105043 (E_RNA) where: Base-Base interactions energy: -420.250 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.004 local terms energy: -133.851328 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -483.968988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.968988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.807026 (E_RNA) where: Base-Base interactions energy: -369.432 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.246 local terms energy: -117.128808 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 2.838 (S_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: 335 Temperature: 0.900000 Total energy: -618.044426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.044426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.183342 (E_RNA) where: Base-Base interactions energy: -451.086 where: short stacking energy: -174.404 Base-Backbone interact. energy: -0.043 local terms energy: -167.053862 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -49.911 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: 335 Temperature: 0.950000 Total energy: -606.724830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.724830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.959105 (E_RNA) where: Base-Base interactions energy: -446.998 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.001 local terms energy: -160.253539 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -608.882608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.882608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.099096 (E_RNA) where: Base-Base interactions energy: -442.428 where: short stacking energy: -173.260 Base-Backbone interact. energy: -0.486 local terms energy: -166.185576 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -51.285 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -604.103016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.103016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.187278 (E_RNA) where: Base-Base interactions energy: -444.553 where: short stacking energy: -173.381 Base-Backbone interact. energy: -0.001 local terms energy: -161.346932 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -599.447337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.447337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.679411 (E_RNA) where: Base-Base interactions energy: -443.850 where: short stacking energy: -170.028 Base-Backbone interact. energy: -0.003 local terms energy: -155.826895 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -578.288672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.288672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.411833 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.125 local terms energy: -151.146716 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -580.463473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.463473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.539691 (E_RNA) where: Base-Base interactions energy: -435.858 where: short stacking energy: -167.223 Base-Backbone interact. energy: -0.001 local terms energy: -144.680482 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -49.330 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -578.570973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.570973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265615 (E_RNA) where: Base-Base interactions energy: -425.399 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.576 local terms energy: -153.290659 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -26.847 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -563.447241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.447241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.601458 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -151.729 Base-Backbone interact. energy: -0.037 local terms energy: -154.109788 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -514.414929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.414929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.137218 (E_RNA) where: Base-Base interactions energy: -393.608 where: short stacking energy: -146.002 Base-Backbone interact. energy: 0.998 local terms energy: -122.527583 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -42.750 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: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -618.623596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.623596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.311194 (E_RNA) where: Base-Base interactions energy: -448.745 where: short stacking energy: -176.628 Base-Backbone interact. energy: -0.001 local terms energy: -170.565233 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -49.266 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: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -605.541602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.541602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.552874 (E_RNA) where: Base-Base interactions energy: -442.671 where: short stacking energy: -170.379 Base-Backbone interact. energy: -0.002 local terms energy: -162.879685 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -592.443111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.443111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.689522 (E_RNA) where: Base-Base interactions energy: -435.963 where: short stacking energy: -162.384 Base-Backbone interact. energy: -0.002 local terms energy: -157.636633 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -606.752074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.752074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.894729 (E_RNA) where: Base-Base interactions energy: -440.932 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.001 local terms energy: -165.962173 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -53.557 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: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -580.560746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.560746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.644197 (E_RNA) where: Base-Base interactions energy: -433.251 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.590 local terms energy: -146.803560 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -49.096 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: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -584.598238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.598238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.761931 (E_RNA) where: Base-Base interactions energy: -437.998 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.165 local terms energy: -146.599528 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -51.702 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -575.898194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.978214 (E_RNA) where: Base-Base interactions energy: -424.760 where: short stacking energy: -157.256 Base-Backbone interact. energy: -0.003 local terms energy: -151.214966 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -47.020 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: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -569.376649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.376649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525791 (E_RNA) where: Base-Base interactions energy: -416.986 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.006 local terms energy: -152.533839 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -549.793037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.793037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.237769 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.002 local terms energy: -145.126220 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -515.891457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.891457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.765116 (E_RNA) where: Base-Base interactions energy: -388.810 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.911 local terms energy: -127.043624 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -37.016 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: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -615.564214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.564214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.736972 (E_RNA) where: Base-Base interactions energy: -443.148 where: short stacking energy: -169.209 Base-Backbone interact. energy: -0.003 local terms energy: -172.586355 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -50.834 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -604.929117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.929117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.481132 (E_RNA) where: Base-Base interactions energy: -448.424 where: short stacking energy: -172.136 Base-Backbone interact. energy: -0.002 local terms energy: -157.055781 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -50.264 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: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -595.958575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.958575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.156531 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -170.973 Base-Backbone interact. energy: -0.290 local terms energy: -158.300415 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -591.338968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.338968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.641900 (E_RNA) where: Base-Base interactions energy: -430.529 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.027 local terms energy: -161.086368 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -50.174 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: 5 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -588.324975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.324975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.543712 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.185 local terms energy: -153.737947 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -49.445 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: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -580.808354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.061739 (E_RNA) where: Base-Base interactions energy: -429.478 where: short stacking energy: -163.978 Base-Backbone interact. energy: -0.001 local terms energy: -151.583151 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -576.725868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.725868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.434588 (E_RNA) where: Base-Base interactions energy: -427.491 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.002 local terms energy: -149.941044 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.244 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: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -566.561259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.561259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.374679 (E_RNA) where: Base-Base interactions energy: -424.104 where: short stacking energy: -167.060 Base-Backbone interact. energy: -0.038 local terms energy: -143.259425 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -557.966227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.966227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.444302 (E_RNA) where: Base-Base interactions energy: -418.452 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.210 local terms energy: -140.010192 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -512.029831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.029831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.134487 (E_RNA) where: Base-Base interactions energy: -387.437 where: short stacking energy: -148.534 Base-Backbone interact. energy: 2.975 local terms energy: -128.672872 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -39.883 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -616.475431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.475431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.582315 (E_RNA) where: Base-Base interactions energy: -449.778 where: short stacking energy: -171.291 Base-Backbone interact. energy: -0.241 local terms energy: -166.562717 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -48.519 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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -608.848593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.848593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.060594 (E_RNA) where: Base-Base interactions energy: -445.207 where: short stacking energy: -171.320 Base-Backbone interact. energy: -0.001 local terms energy: -163.852850 where: bonds (distance) C4'-P energy: -32.111 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -50.604 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: 338 Temperature: 1.000000 Total energy: -597.379536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.379536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.546228 (E_RNA) where: Base-Base interactions energy: -439.165 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.002 local terms energy: -158.379698 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -49.179 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: 338 Temperature: 1.050000 Total energy: -601.850729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.850729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.350125 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.000 local terms energy: -160.815269 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.422 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: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -583.659020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.659020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.009531 (E_RNA) where: Base-Base interactions energy: -428.600 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.003 local terms energy: -155.405967 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -48.365 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: 338 Temperature: 1.150000 Total energy: -580.227064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.227064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.422572 (E_RNA) where: Base-Base interactions energy: -433.987 where: short stacking energy: -163.228 Base-Backbone interact. energy: -0.002 local terms energy: -146.433968 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -48.891 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: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -575.192771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.283391 (E_RNA) where: Base-Base interactions energy: -416.783 where: short stacking energy: -161.959 Base-Backbone interact. energy: -0.001 local terms energy: -159.978845 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -559.706903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.706903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.671283 (E_RNA) where: Base-Base interactions energy: -419.168 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.017 local terms energy: -141.486986 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -571.832917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.832917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.153135 (E_RNA) where: Base-Base interactions energy: -426.734 where: short stacking energy: -157.471 Base-Backbone interact. energy: -0.001 local terms energy: -145.938571 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -507.526838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.526838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.458304 (E_RNA) where: Base-Base interactions energy: -385.508 where: short stacking energy: -141.722 Base-Backbone interact. energy: 1.136 local terms energy: -124.086970 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -38.804 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: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -607.933712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.933712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.095142 (E_RNA) where: Base-Base interactions energy: -437.502 where: short stacking energy: -172.673 Base-Backbone interact. energy: -0.412 local terms energy: -170.180427 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -616.725151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.725151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.957975 (E_RNA) where: Base-Base interactions energy: -449.779 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.001 local terms energy: -167.177847 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -49.279 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -604.876549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.876549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.290051 (E_RNA) where: Base-Base interactions energy: -447.469 where: short stacking energy: -176.133 Base-Backbone interact. energy: -0.239 local terms energy: -157.581880 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -50.024 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: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -596.591969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.591969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.796354 (E_RNA) where: Base-Base interactions energy: -430.455 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.001 local terms energy: -166.340450 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -585.615384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.615384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.656502 (E_RNA) where: Base-Base interactions energy: -443.035 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.001 local terms energy: -142.621100 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -585.612217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.612217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.067073 (E_RNA) where: Base-Base interactions energy: -427.939 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.001 local terms energy: -158.536762 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -578.758088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.375528 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.211 local terms energy: -161.332618 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.990 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: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -572.439262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.439262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.740517 (E_RNA) where: Base-Base interactions energy: -416.759 where: short stacking energy: -159.612 Base-Backbone interact. energy: 1.183 local terms energy: -158.491118 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -35.128 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -566.325694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.905554 (E_RNA) where: Base-Base interactions energy: -419.657 where: short stacking energy: -155.633 Base-Backbone interact. energy: -0.014 local terms energy: -149.456581 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -511.143314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.143314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.948079 (E_RNA) where: Base-Base interactions energy: -384.129 where: short stacking energy: -140.024 Base-Backbone interact. energy: -0.150 local terms energy: -127.668835 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -614.716715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.716715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.948729 (E_RNA) where: Base-Base interactions energy: -445.636 where: short stacking energy: -173.382 Base-Backbone interact. energy: -0.001 local terms energy: -169.312438 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -602.268357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.268357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.492409 (E_RNA) where: Base-Base interactions energy: -438.527 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.166 local terms energy: -163.799662 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -48.817 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -598.223156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.223156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.580375 (E_RNA) where: Base-Base interactions energy: -437.845 where: short stacking energy: -170.241 Base-Backbone interact. energy: -0.004 local terms energy: -160.731984 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.477 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: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -599.106519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.106519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.573352 (E_RNA) where: Base-Base interactions energy: -443.328 where: short stacking energy: -169.349 Base-Backbone interact. energy: -0.001 local terms energy: -156.244676 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -49.005 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: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -587.632214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.632214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.718005 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -163.735 Base-Backbone interact. energy: -0.001 local terms energy: -146.695118 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -586.896984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.896984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.111078 (E_RNA) where: Base-Base interactions energy: -428.418 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.001 local terms energy: -159.686229 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -35.073 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -577.399038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.399038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.636842 (E_RNA) where: Base-Base interactions energy: -423.175 where: short stacking energy: -159.683 Base-Backbone interact. energy: -0.555 local terms energy: -153.907047 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -565.399756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.399756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.696312 (E_RNA) where: Base-Base interactions energy: -430.229 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.007 local terms energy: -135.460489 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -47.908 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: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -569.737056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.737056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.316701 (E_RNA) where: Base-Base interactions energy: -427.066 where: short stacking energy: -160.218 Base-Backbone interact. energy: -0.588 local terms energy: -142.662074 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -48.169 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: 10, replica: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -492.112748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.112748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.896212 (E_RNA) where: Base-Base interactions energy: -371.042 where: short stacking energy: -138.184 Base-Backbone interact. energy: -0.131 local terms energy: -121.723523 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -620.817632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.817632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.982084 (E_RNA) where: Base-Base interactions energy: -448.720 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.000 local terms energy: -173.551361 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -600.915859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.941969 (E_RNA) where: Base-Base interactions energy: -450.647 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.124 local terms energy: -150.171199 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -597.948257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.948257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.222471 (E_RNA) where: Base-Base interactions energy: -434.339 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.006 local terms energy: -163.877817 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -589.441123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.441123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896735 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.239 local terms energy: -150.064543 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -49.027 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: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -592.888151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.888151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.122372 (E_RNA) where: Base-Base interactions energy: -435.923 where: short stacking energy: -164.157 Base-Backbone interact. energy: -0.000 local terms energy: -157.199318 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -49.426 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: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -588.958348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.958348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.275376 (E_RNA) where: Base-Base interactions energy: -438.979 where: short stacking energy: -167.974 Base-Backbone interact. energy: -0.042 local terms energy: -150.254633 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -48.231 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: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -586.345795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.345795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.558723 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.042 local terms energy: -156.215114 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -566.255207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.255207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.461098 (E_RNA) where: Base-Base interactions energy: -427.542 where: short stacking energy: -161.753 Base-Backbone interact. energy: -0.004 local terms energy: -138.915486 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -44.523 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: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -564.144454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.681005 (E_RNA) where: Base-Base interactions energy: -426.106 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.020 local terms energy: -139.435560 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -497.494013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.494013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.706925 (E_RNA) where: Base-Base interactions energy: -352.591 where: short stacking energy: -127.265 Base-Backbone interact. energy: -0.463 local terms energy: -145.652842 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -39.862 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -614.277261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.277261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.531416 (E_RNA) where: Base-Base interactions energy: -442.733 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.592 local terms energy: -171.255139 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -617.329779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.329779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.357295 (E_RNA) where: Base-Base interactions energy: -454.866 where: short stacking energy: -172.949 Base-Backbone interact. energy: -0.000 local terms energy: -162.490869 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -613.704104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.704104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.131457 (E_RNA) where: Base-Base interactions energy: -445.756 where: short stacking energy: -173.049 Base-Backbone interact. energy: -0.001 local terms energy: -168.373962 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -34.749 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -51.366 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: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -598.724183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.724183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.179055 (E_RNA) where: Base-Base interactions energy: -442.601 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.007 local terms energy: -156.970548 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -590.209442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.209442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.360351 (E_RNA) where: Base-Base interactions energy: -440.987 where: short stacking energy: -167.982 Base-Backbone interact. energy: -0.031 local terms energy: -149.342213 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -48.647 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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -576.572216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.572216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.836226 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.291 local terms energy: -144.401348 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -27.927 tors. eta vs tors. theta energy: -47.168 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -577.624186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.822998 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.004 local terms energy: -151.811962 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -48.498 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: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -566.487076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.487076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.790285 (E_RNA) where: Base-Base interactions energy: -419.869 where: short stacking energy: -162.909 Base-Backbone interact. energy: -0.050 local terms energy: -146.871227 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -567.455888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.455888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.407733 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -163.030 Base-Backbone interact. energy: 2.460 local terms energy: -149.490485 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -49.460 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: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -507.749859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.749859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.233935 (E_RNA) where: Base-Base interactions energy: -386.402 where: short stacking energy: -142.234 Base-Backbone interact. energy: 2.018 local terms energy: -124.849631 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -10.143 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -43.152 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: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -615.930390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.930390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.309872 (E_RNA) where: Base-Base interactions energy: -453.805 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.239 local terms energy: -162.266446 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -53.128 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -612.959220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.959220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.158043 (E_RNA) where: Base-Base interactions energy: -444.363 where: short stacking energy: -172.341 Base-Backbone interact. energy: -0.000 local terms energy: -168.794846 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -51.200 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: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -598.377335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.377335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.840229 (E_RNA) where: Base-Base interactions energy: -440.439 where: short stacking energy: -170.007 Base-Backbone interact. energy: -0.156 local terms energy: -158.244463 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -49.993 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: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -590.270981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.270981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.453319 (E_RNA) where: Base-Base interactions energy: -438.666 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.329 local terms energy: -151.457647 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -49.954 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: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -592.861537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.861537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.522880 (E_RNA) where: Base-Base interactions energy: -438.397 where: short stacking energy: -173.069 Base-Backbone interact. energy: -0.082 local terms energy: -155.043978 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -47.778 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: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -584.901978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.452833 (E_RNA) where: Base-Base interactions energy: -426.734 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.047 local terms energy: -158.671732 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -574.890920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.890920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.471664 (E_RNA) where: Base-Base interactions energy: -424.148 where: short stacking energy: -161.001 Base-Backbone interact. energy: -0.007 local terms energy: -151.316037 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -48.358 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: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -567.931664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.931664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.196618 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.010 local terms energy: -147.693031 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -51.470 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: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -542.675438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.675438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.429415 (E_RNA) where: Base-Base interactions energy: -405.856 where: short stacking energy: -156.454 Base-Backbone interact. energy: 0.389 local terms energy: -140.494564 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -517.412438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.412438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.915197 (E_RNA) where: Base-Base interactions energy: -380.091 where: short stacking energy: -137.094 Base-Backbone interact. energy: -0.754 local terms energy: -137.069444 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -39.117 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -613.047001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.047001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.133548 (E_RNA) where: Base-Base interactions energy: -456.041 where: short stacking energy: -174.024 Base-Backbone interact. energy: -0.436 local terms energy: -156.656169 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -613.705600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.705600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.785023 (E_RNA) where: Base-Base interactions energy: -449.890 where: short stacking energy: -171.814 Base-Backbone interact. energy: -0.042 local terms energy: -166.765884 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -583.642935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.642935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.175769 (E_RNA) where: Base-Base interactions energy: -431.200 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.148 local terms energy: -152.828231 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -48.905 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: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -598.833401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.833401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.255411 (E_RNA) where: Base-Base interactions energy: -435.376 where: short stacking energy: -170.054 Base-Backbone interact. energy: -0.001 local terms energy: -163.878604 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -35.831 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -50.647 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: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -585.561360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.561360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.759932 (E_RNA) where: Base-Base interactions energy: -440.716 where: short stacking energy: -170.196 Base-Backbone interact. energy: -0.592 local terms energy: -145.073661 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -586.711663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.711663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.978639 (E_RNA) where: Base-Base interactions energy: -428.453 where: short stacking energy: -161.823 Base-Backbone interact. energy: -0.002 local terms energy: -158.523932 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -48.549 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: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -570.318966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.318966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.019692 (E_RNA) where: Base-Base interactions energy: -421.258 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.002 local terms energy: -149.759609 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.701 (S_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: 344 Temperature: 1.250000 Total energy: -559.307333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.307333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.134387 (E_RNA) where: Base-Base interactions energy: -419.411 where: short stacking energy: -158.905 Base-Backbone interact. energy: -0.004 local terms energy: -140.719487 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. 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: -560.411751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.411751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.034275 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -156.823 Base-Backbone interact. energy: 1.464 local terms energy: -141.817243 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -504.694174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.694174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.962298 (E_RNA) where: Base-Base interactions energy: -376.017 where: short stacking energy: -135.572 Base-Backbone interact. energy: -1.363 local terms energy: -128.582088 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -40.717 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -613.967800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.967800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.128302 (E_RNA) where: Base-Base interactions energy: -453.026 where: short stacking energy: -173.209 Base-Backbone interact. energy: -0.290 local terms energy: -160.812274 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -51.312 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -593.221706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.221706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.035441 (E_RNA) where: Base-Base interactions energy: -440.750 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.021 local terms energy: -153.263947 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -49.861 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: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -600.609469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.609469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.786616 (E_RNA) where: Base-Base interactions energy: -438.342 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.001 local terms energy: -163.553063 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -596.280888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.280888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.396995 (E_RNA) where: Base-Base interactions energy: -440.335 where: short stacking energy: -168.959 Base-Backbone interact. energy: 0.361 local terms energy: -156.422646 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -48.931 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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -590.446156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.446156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.533971 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -171.102 Base-Backbone interact. energy: -0.005 local terms energy: -151.697069 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -49.019 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: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -579.141066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.141066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493971 (E_RNA) where: Base-Base interactions energy: -434.634 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.002 local terms energy: -144.858524 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -49.687 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -574.103870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.103870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.238407 (E_RNA) where: Base-Base interactions energy: -429.931 where: short stacking energy: -163.732 Base-Backbone interact. energy: -0.001 local terms energy: -144.306941 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -551.352182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.352182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.703367 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -146.413 Base-Backbone interact. energy: -0.677 local terms energy: -141.142011 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -567.136578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.136578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.593461 (E_RNA) where: Base-Base interactions energy: -422.752 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.224 local terms energy: -144.617479 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -48.955 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: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -517.015933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.015933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913717 (E_RNA) where: Base-Base interactions energy: -393.431 where: short stacking energy: -142.645 Base-Backbone interact. energy: -1.233 local terms energy: -126.249912 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -608.222995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.222995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.522662 (E_RNA) where: Base-Base interactions energy: -446.772 where: short stacking energy: -167.827 Base-Backbone interact. energy: -0.044 local terms energy: -161.706567 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.832 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -611.340770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.340770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.757829 (E_RNA) where: Base-Base interactions energy: -443.562 where: short stacking energy: -169.981 Base-Backbone interact. energy: -0.281 local terms energy: -167.914310 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -26.826 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -600.091727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.190237 (E_RNA) where: Base-Base interactions energy: -442.709 where: short stacking energy: -165.324 Base-Backbone interact. energy: 1.196 local terms energy: -158.677057 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -597.488272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.488272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810771 (E_RNA) where: Base-Base interactions energy: -436.405 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.292 local terms energy: -161.113669 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -591.937420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.937420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.080411 (E_RNA) where: Base-Base interactions energy: -437.756 where: short stacking energy: -170.424 Base-Backbone interact. energy: -0.052 local terms energy: -154.272719 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -48.530 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: 6, replica: 1 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -585.744185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.744185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.636503 (E_RNA) where: Base-Base interactions energy: -439.265 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.002 local terms energy: -147.369463 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -50.339 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: 7, replica: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -565.916733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.916733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.269196 (E_RNA) where: Base-Base interactions energy: -429.950 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.027 local terms energy: -136.957798 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -570.217020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.217020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.392411 (E_RNA) where: Base-Base interactions energy: -431.837 where: short stacking energy: -162.312 Base-Backbone interact. energy: -0.001 local terms energy: -138.822103 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -512.731732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.731732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.542289 (E_RNA) where: Base-Base interactions energy: -391.831 where: short stacking energy: -146.398 Base-Backbone interact. energy: 1.601 local terms energy: -123.311911 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -36.259 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: 10, replica: 8 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -558.685697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294573 (E_RNA) where: Base-Base interactions energy: -412.598 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.193 local terms energy: -146.503233 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -47.974 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: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -616.003525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.003525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.121290 (E_RNA) where: Base-Base interactions energy: -442.809 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.001 local terms energy: -173.311030 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -51.013 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: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -609.600502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.600502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.662885 (E_RNA) where: Base-Base interactions energy: -450.494 where: short stacking energy: -173.367 Base-Backbone interact. energy: -0.000 local terms energy: -159.211247 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -592.128958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.128958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553428 (E_RNA) where: Base-Base interactions energy: -439.657 where: short stacking energy: -165.032 Base-Backbone interact. energy: 0.744 local terms energy: -153.641239 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -49.230 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: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -594.604533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.604533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.925657 (E_RNA) where: Base-Base interactions energy: -444.631 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.332 local terms energy: -149.961977 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -49.200 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: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -587.759890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.759890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.537468 (E_RNA) where: Base-Base interactions energy: -432.848 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.001 local terms energy: -155.688012 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.778 (S_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: 347 Temperature: 1.150000 Total energy: -578.136535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.136535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.307789 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.012 local terms energy: -145.342267 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.745 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -575.377952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.377952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.850963 (E_RNA) where: Base-Base interactions energy: -426.761 where: short stacking energy: -163.043 Base-Backbone interact. energy: -0.001 local terms energy: -149.088903 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -46.628 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: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -567.110064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.110064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.352015 (E_RNA) where: Base-Base interactions energy: -426.236 where: short stacking energy: -162.074 Base-Backbone interact. energy: 1.181 local terms energy: -142.297196 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -522.838422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.838422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.795285 (E_RNA) where: Base-Base interactions energy: -386.806 where: short stacking energy: -139.592 Base-Backbone interact. energy: 1.271 local terms energy: -138.259695 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -39.608 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: 8 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -558.113918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.113918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.748830 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -162.414 Base-Backbone interact. energy: -0.004 local terms energy: -140.988067 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -48.924 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: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -611.547101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.547101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.679405 (E_RNA) where: Base-Base interactions energy: -448.318 where: short stacking energy: -171.231 Base-Backbone interact. energy: -0.002 local terms energy: -163.359607 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -611.149939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.149939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.395435 (E_RNA) where: Base-Base interactions energy: -453.993 where: short stacking energy: -177.813 Base-Backbone interact. energy: -0.001 local terms energy: -157.401028 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -50.367 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: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -591.248914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.248914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.450592 (E_RNA) where: Base-Base interactions energy: -437.602 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.002 local terms energy: -153.846014 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -50.644 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: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -598.868530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.986502 (E_RNA) where: Base-Base interactions energy: -437.857 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.001 local terms energy: -163.124253 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.997 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -589.083782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.083782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.468639 (E_RNA) where: Base-Base interactions energy: -431.884 where: short stacking energy: -169.193 Base-Backbone interact. energy: -0.002 local terms energy: -157.582202 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -580.404398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.404398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.684119 (E_RNA) where: Base-Base interactions energy: -435.727 where: short stacking energy: -159.979 Base-Backbone interact. energy: -0.001 local terms energy: -145.367464 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -22.872 tors. eta vs tors. theta energy: -51.166 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -580.189692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.189692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.040134 (E_RNA) where: Base-Base interactions energy: -429.224 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.006 local terms energy: -151.809976 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -51.329 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: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -554.145373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.145373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.431920 (E_RNA) where: Base-Base interactions energy: -420.090 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.591 local terms energy: -133.751522 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -49.598 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: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -561.423951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.423951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.988806 (E_RNA) where: Base-Base interactions energy: -421.284 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.260 local terms energy: -140.444832 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -506.453970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.453970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.598055 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -132.956 Base-Backbone interact. energy: -0.111 local terms energy: -123.435742 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -34.227 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: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -616.751395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.751395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.786779 (E_RNA) where: Base-Base interactions energy: -452.048 where: short stacking energy: -174.046 Base-Backbone interact. energy: -0.002 local terms energy: -164.736183 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -51.231 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: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -613.513705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.513705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.816170 (E_RNA) where: Base-Base interactions energy: -450.911 where: short stacking energy: -171.964 Base-Backbone interact. energy: -0.001 local terms energy: -163.136067 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -603.564021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.564021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.661291 (E_RNA) where: Base-Base interactions energy: -438.016 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.004 local terms energy: -167.217469 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -600.289328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.289328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.391445 (E_RNA) where: Base-Base interactions energy: -444.471 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.018 local terms energy: -155.902357 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -52.353 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: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -592.998711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.998711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242327 (E_RNA) where: Base-Base interactions energy: -441.535 where: short stacking energy: -167.434 Base-Backbone interact. energy: -0.007 local terms energy: -154.754372 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -589.431026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.431026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.873210 (E_RNA) where: Base-Base interactions energy: -435.648 where: short stacking energy: -167.981 Base-Backbone interact. energy: -0.001 local terms energy: -154.223790 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -48.836 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: 349 Temperature: 1.200000 Total energy: -575.380292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.380292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.390245 (E_RNA) where: Base-Base interactions energy: -418.841 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.002 local terms energy: -157.547879 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -571.430932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.430932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.784164 (E_RNA) where: Base-Base interactions energy: -432.799 where: short stacking energy: -167.900 Base-Backbone interact. energy: -0.019 local terms energy: -138.966076 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -555.649990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.649990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.939455 (E_RNA) where: Base-Base interactions energy: -415.564 where: short stacking energy: -157.491 Base-Backbone interact. energy: -0.018 local terms energy: -140.356842 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -46.759 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: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -495.453784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.453784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.326891 (E_RNA) where: Base-Base interactions energy: -373.417 where: short stacking energy: -136.483 Base-Backbone interact. energy: 3.621 local terms energy: -126.531034 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -35.685 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -616.259073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.259073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.486075 (E_RNA) where: Base-Base interactions energy: -447.887 where: short stacking energy: -175.866 Base-Backbone interact. energy: -0.042 local terms energy: -168.557472 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -606.483132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.483132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.732710 (E_RNA) where: Base-Base interactions energy: -444.781 where: short stacking energy: -168.641 Base-Backbone interact. energy: -0.294 local terms energy: -161.657878 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -596.857138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.857138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.916967 (E_RNA) where: Base-Base interactions energy: -438.282 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.282 local terms energy: -158.759702 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -589.998976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.998976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.194892 (E_RNA) where: Base-Base interactions energy: -436.597 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.376 local terms energy: -153.222676 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -591.538201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.538201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.940817 (E_RNA) where: Base-Base interactions energy: -436.631 where: short stacking energy: -163.667 Base-Backbone interact. energy: -0.001 local terms energy: -155.807479 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -583.046510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.046510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.249923 (E_RNA) where: Base-Base interactions energy: -434.780 where: short stacking energy: -163.545 Base-Backbone interact. energy: -0.290 local terms energy: -148.180273 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -577.570480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.846098 (E_RNA) where: Base-Base interactions energy: -437.098 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.003 local terms energy: -140.745463 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -47.609 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: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -560.190735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.190735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.365838 (E_RNA) where: Base-Base interactions energy: -407.651 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.576 local terms energy: -152.139181 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -563.825667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.825667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.508653 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.181 local terms energy: -146.232866 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -496.487167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.487167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.837009 (E_RNA) where: Base-Base interactions energy: -367.563 where: short stacking energy: -128.485 Base-Backbone interact. energy: -0.075 local terms energy: -129.199485 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -622.329855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.329855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.482757 (E_RNA) where: Base-Base interactions energy: -447.486 where: short stacking energy: -173.593 Base-Backbone interact. energy: -0.013 local terms energy: -174.983894 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -604.068293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.068293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.518698 (E_RNA) where: Base-Base interactions energy: -446.755 where: short stacking energy: -169.085 Base-Backbone interact. energy: -0.048 local terms energy: -158.113181 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -48.036 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -602.115518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.115518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.529570 (E_RNA) where: Base-Base interactions energy: -446.017 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.239 local terms energy: -156.273505 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.669 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: 4, replica: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -601.503787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.503787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.739907 (E_RNA) where: Base-Base interactions energy: -438.280 where: short stacking energy: -163.066 Base-Backbone interact. energy: -0.001 local terms energy: -163.458890 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -587.882099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.882099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.504550 (E_RNA) where: Base-Base interactions energy: -439.661 where: short stacking energy: -169.449 Base-Backbone interact. energy: -0.042 local terms energy: -150.486873 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -571.137222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.137222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.631517 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -160.837 Base-Backbone interact. energy: 0.321 local terms energy: -149.546036 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -47.281 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: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -570.107076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.107076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.536802 (E_RNA) where: Base-Base interactions energy: -421.963 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.004 local terms energy: -148.569258 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -49.064 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: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -561.723160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.723160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.417498 (E_RNA) where: Base-Base interactions energy: -417.800 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.002 local terms energy: -144.614683 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -49.201 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: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -561.359069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.359069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.747236 (E_RNA) where: Base-Base interactions energy: -423.823 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.002 local terms energy: -137.922821 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -48.020 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: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -498.706413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.706413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.098043 (E_RNA) where: Base-Base interactions energy: -373.116 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.899 local terms energy: -126.083181 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -604.966320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.966320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.314356 (E_RNA) where: Base-Base interactions energy: -448.541 where: short stacking energy: -169.272 Base-Backbone interact. energy: -0.001 local terms energy: -156.772998 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.267 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: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -610.080398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.080398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.266049 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -170.406 Base-Backbone interact. energy: -0.001 local terms energy: -163.795558 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -604.400391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.400391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.615467 (E_RNA) where: Base-Base interactions energy: -445.356 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.041 local terms energy: -159.415038 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -598.425588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.425588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.636661 (E_RNA) where: Base-Base interactions energy: -436.615 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.643 local terms energy: -161.378828 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -51.055 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: 5, replica: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -590.448819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.448819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.522984 (E_RNA) where: Base-Base interactions energy: -433.921 where: short stacking energy: -163.065 Base-Backbone interact. energy: -0.041 local terms energy: -156.561385 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -592.753632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.753632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.954066 (E_RNA) where: Base-Base interactions energy: -440.288 where: short stacking energy: -169.336 Base-Backbone interact. energy: -0.001 local terms energy: -152.665328 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -573.310105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.310105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.633187 (E_RNA) where: Base-Base interactions energy: -422.531 where: short stacking energy: -165.473 Base-Backbone interact. energy: -0.156 local terms energy: -150.946728 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -48.747 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: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -565.822761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.822761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.135639 (E_RNA) where: Base-Base interactions energy: -417.407 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.042 local terms energy: -148.686712 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -553.753356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.753356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.018304 (E_RNA) where: Base-Base interactions energy: -411.908 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.608 local terms energy: -141.502288 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -487.643328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.643328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.222624 (E_RNA) where: Base-Base interactions energy: -372.189 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.267 local terms energy: -117.767053 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 2.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -613.512244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.512244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.608449 (E_RNA) where: Base-Base interactions energy: -453.825 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.000 local terms energy: -161.034445 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -52.070 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -607.598234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.598234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.645634 (E_RNA) where: Base-Base interactions energy: -443.781 where: short stacking energy: -167.626 Base-Backbone interact. energy: -0.001 local terms energy: -165.049207 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -602.069696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.069696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.169004 (E_RNA) where: Base-Base interactions energy: -434.046 where: short stacking energy: -166.933 Base-Backbone interact. energy: -0.043 local terms energy: -168.079882 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -602.556847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.556847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.746846 (E_RNA) where: Base-Base interactions energy: -446.805 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.164 local terms energy: -155.777744 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -48.419 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: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -572.441463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.441463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873354 (E_RNA) where: Base-Base interactions energy: -423.680 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.412 local terms energy: -148.780934 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -579.778334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.778334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.964531 (E_RNA) where: Base-Base interactions energy: -425.220 where: short stacking energy: -163.735 Base-Backbone interact. energy: 2.073 local terms energy: -156.817750 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -22.077 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: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -576.370942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.370942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.634982 (E_RNA) where: Base-Base interactions energy: -429.683 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.284 local terms energy: -147.598426 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -567.306505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.306505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.491799 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.001 local terms energy: -143.464823 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -562.564600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.564600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.917393 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.024 local terms energy: -144.493750 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -45.542 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: 10, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -506.049989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.049989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.998271 (E_RNA) where: Base-Base interactions energy: -382.111 where: short stacking energy: -142.990 Base-Backbone interact. energy: 1.567 local terms energy: -126.453769 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -37.564 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -615.791183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.791183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.945534 (E_RNA) where: Base-Base interactions energy: -444.659 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.001 local terms energy: -171.284673 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.209 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: 354 Temperature: 0.950000 Total energy: -609.274417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.274417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.390868 (E_RNA) where: Base-Base interactions energy: -440.921 where: short stacking energy: -169.551 Base-Backbone interact. energy: -0.002 local terms energy: -170.623772 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.156 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -612.778499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.778499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.054016 (E_RNA) where: Base-Base interactions energy: -448.716 where: short stacking energy: -170.047 Base-Backbone interact. energy: -0.156 local terms energy: -164.255172 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -52.051 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -585.470388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.470388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.837993 (E_RNA) where: Base-Base interactions energy: -432.823 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.335 local terms energy: -152.680833 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -570.534956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.534956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.806245 (E_RNA) where: Base-Base interactions energy: -425.750 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.618 local terms energy: -144.438262 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -581.639074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.639074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.107086 (E_RNA) where: Base-Base interactions energy: -436.297 where: short stacking energy: -170.946 Base-Backbone interact. energy: -0.173 local terms energy: -145.637311 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.975 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: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -581.423943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.423943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.056370 (E_RNA) where: Base-Base interactions energy: -429.624 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.004 local terms energy: -152.429019 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -48.494 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -571.018578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.018578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.881924 (E_RNA) where: Base-Base interactions energy: -425.323 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.001 local terms energy: -146.565974 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -520.789981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.789981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.202510 (E_RNA) where: Base-Base interactions energy: -390.463 where: short stacking energy: -142.423 Base-Backbone interact. energy: 0.271 local terms energy: -131.011241 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -40.182 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: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -553.743733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.743733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.599700 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.133 local terms energy: -149.323395 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -49.199 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: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -610.001517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.001517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.224332 (E_RNA) where: Base-Base interactions energy: -437.030 where: short stacking energy: -171.046 Base-Backbone interact. energy: -0.686 local terms energy: -172.508051 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -609.011605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.011605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.324335 (E_RNA) where: Base-Base interactions energy: -438.058 where: short stacking energy: -172.402 Base-Backbone interact. energy: -0.000 local terms energy: -171.386702 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -605.609663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.609663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.160124 (E_RNA) where: Base-Base interactions energy: -438.474 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.001 local terms energy: -167.685573 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -51.475 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: 4, replica: 2 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -584.184869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.184869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.462853 (E_RNA) where: Base-Base interactions energy: -434.685 where: short stacking energy: -164.896 Base-Backbone interact. energy: -0.062 local terms energy: -149.715667 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -48.757 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -579.288804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.288804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.445115 (E_RNA) where: Base-Base interactions energy: -433.552 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.291 local terms energy: -145.601944 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -578.064173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.064173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.497980 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -161.424 Base-Backbone interact. energy: 2.015 local terms energy: -151.179629 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -48.083 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -575.287747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.287747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.445352 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -166.073 Base-Backbone interact. energy: -0.008 local terms energy: -152.477015 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.888 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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -567.453810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.025593 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -159.257 Base-Backbone interact. energy: 5.255 local terms energy: -145.766577 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -50.046 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -494.677380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.677380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.569174 (E_RNA) where: Base-Base interactions energy: -374.767 where: short stacking energy: -139.153 Base-Backbone interact. energy: 2.224 local terms energy: -123.025738 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -37.575 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: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -555.170290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.170290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.617519 (E_RNA) where: Base-Base interactions energy: -408.976 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.637 local terms energy: -146.004285 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -45.494 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -615.035626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.035626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.283140 (E_RNA) where: Base-Base interactions energy: -447.773 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.455 local terms energy: -168.498947 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -617.018502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.018502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.535876 (E_RNA) where: Base-Base interactions energy: -452.015 where: short stacking energy: -172.679 Base-Backbone interact. energy: -0.010 local terms energy: -165.510483 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -50.215 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -587.926715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.926715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.121988 (E_RNA) where: Base-Base interactions energy: -436.192 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.045 local terms energy: -151.884170 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -49.118 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: 356 Temperature: 1.050000 Total energy: -598.279483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.279483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.404663 (E_RNA) where: Base-Base interactions energy: -438.690 where: short stacking energy: -164.599 Base-Backbone interact. energy: -0.242 local terms energy: -159.472633 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -585.103258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.103258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.301397 (E_RNA) where: Base-Base interactions energy: -434.843 where: short stacking energy: -165.306 Base-Backbone interact. energy: -0.579 local terms energy: -149.879340 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -573.427003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.427003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.579892 (E_RNA) where: Base-Base interactions energy: -426.766 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.004 local terms energy: -146.810416 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -48.825 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: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -579.909267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.909267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.040768 (E_RNA) where: Base-Base interactions energy: -442.951 where: short stacking energy: -172.672 Base-Backbone interact. energy: -0.001 local terms energy: -137.088447 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -48.208 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: 356 Temperature: 1.250000 Total energy: -555.024692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.835900 (E_RNA) where: Base-Base interactions energy: -411.757 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.003 local terms energy: -144.076667 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -48.939 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: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -561.387520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.387520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.742029 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.296 local terms energy: -148.628812 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -506.327011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.327011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.723046 (E_RNA) where: Base-Base interactions energy: -387.928 where: short stacking energy: -137.658 Base-Backbone interact. energy: -0.620 local terms energy: -118.175110 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -37.789 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -616.415834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.415834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.503639 (E_RNA) where: Base-Base interactions energy: -452.503 where: short stacking energy: -171.636 Base-Backbone interact. energy: -0.041 local terms energy: -163.959244 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -49.598 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: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -615.894401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.894401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.345890 (E_RNA) where: Base-Base interactions energy: -442.644 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.003 local terms energy: -173.699107 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -50.905 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: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -591.055016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.055016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.306498 (E_RNA) where: Base-Base interactions energy: -441.914 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.010 local terms energy: -149.381763 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -49.525 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: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -594.905648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.905648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.060162 (E_RNA) where: Base-Base interactions energy: -439.866 where: short stacking energy: -169.994 Base-Backbone interact. energy: -0.001 local terms energy: -155.352758 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -580.066916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.066916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.442726 (E_RNA) where: Base-Base interactions energy: -438.523 where: short stacking energy: -163.998 Base-Backbone interact. energy: -0.294 local terms energy: -141.625718 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -48.405 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: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -587.503239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.638405 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -162.110 Base-Backbone interact. energy: -0.156 local terms energy: -160.032155 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -49.638 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: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -564.215426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.215426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.459504 (E_RNA) where: Base-Base interactions energy: -427.475 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.577 local terms energy: -136.407066 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -45.081 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: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -574.942384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.942384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298934 (E_RNA) where: Base-Base interactions energy: -423.045 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.002 local terms energy: -152.252088 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -51.758 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: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -560.227519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.227519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.434372 (E_RNA) where: Base-Base interactions energy: -422.055 where: short stacking energy: -162.574 Base-Backbone interact. energy: -0.010 local terms energy: -138.369720 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -48.593 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: 10, replica: 3 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -489.725098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.725098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.368333 (E_RNA) where: Base-Base interactions energy: -360.833 where: short stacking energy: -124.931 Base-Backbone interact. energy: 0.644 local terms energy: -132.179340 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -625.168366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.168366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.200837 (E_RNA) where: Base-Base interactions energy: -457.347 where: short stacking energy: -174.014 Base-Backbone interact. energy: -0.001 local terms energy: -167.852741 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -51.325 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -615.326619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.326619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.438840 (E_RNA) where: Base-Base interactions energy: -450.444 where: short stacking energy: -175.020 Base-Backbone interact. energy: -0.000 local terms energy: -164.994154 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -51.408 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -593.848760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.848760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.176410 (E_RNA) where: Base-Base interactions energy: -439.379 where: short stacking energy: -168.773 Base-Backbone interact. energy: -0.001 local terms energy: -156.167037 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -590.847638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.847638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.191555 (E_RNA) where: Base-Base interactions energy: -434.454 where: short stacking energy: -164.886 Base-Backbone interact. energy: -0.225 local terms energy: -156.513210 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.232 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: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -595.120438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.120438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.420081 (E_RNA) where: Base-Base interactions energy: -441.888 where: short stacking energy: -170.616 Base-Backbone interact. energy: -0.004 local terms energy: -153.528079 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -47.229 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: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -581.371897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.371897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.755494 (E_RNA) where: Base-Base interactions energy: -437.814 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.006 local terms energy: -143.936073 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -45.634 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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -573.832514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.832514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.283706 (E_RNA) where: Base-Base interactions energy: -427.801 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.003 local terms energy: -146.480377 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -49.605 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: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -567.081006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.081006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.800177 (E_RNA) where: Base-Base interactions energy: -413.282 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.577 local terms energy: -154.742136 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -566.694162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.694162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.243786 (E_RNA) where: Base-Base interactions energy: -422.245 where: short stacking energy: -160.696 Base-Backbone interact. energy: 0.212 local terms energy: -145.210396 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -48.818 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: 10, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -459.824855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.824855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.734586 (E_RNA) where: Base-Base interactions energy: -339.480 where: short stacking energy: -124.374 Base-Backbone interact. energy: -0.099 local terms energy: -124.155593 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -616.796774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.796774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.977108 (E_RNA) where: Base-Base interactions energy: -459.359 where: short stacking energy: -174.702 Base-Backbone interact. energy: -0.289 local terms energy: -157.808955 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -608.782061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.782061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.890611 (E_RNA) where: Base-Base interactions energy: -452.496 where: short stacking energy: -174.416 Base-Backbone interact. energy: -0.003 local terms energy: -156.391623 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -51.283 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: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -599.714801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.714801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.738001 (E_RNA) where: Base-Base interactions energy: -442.794 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.001 local terms energy: -156.942546 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -608.344867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.344867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.524045 (E_RNA) where: Base-Base interactions energy: -445.215 where: short stacking energy: -172.468 Base-Backbone interact. energy: -0.004 local terms energy: -163.304800 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -49.835 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: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -609.499647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.499647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.588717 (E_RNA) where: Base-Base interactions energy: -444.330 where: short stacking energy: -168.066 Base-Backbone interact. energy: -0.000 local terms energy: -165.258458 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -574.257415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.257415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312926 (E_RNA) where: Base-Base interactions energy: -437.335 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.123 local terms energy: -140.775800 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.921 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -574.611189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.611189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.831652 (E_RNA) where: Base-Base interactions energy: -429.474 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.002 local terms energy: -145.356370 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -578.758835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.094764 (E_RNA) where: Base-Base interactions energy: -426.121 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.001 local terms energy: -152.972129 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -559.255422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.255422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.753915 (E_RNA) where: Base-Base interactions energy: -418.669 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.241 local terms energy: -142.783127 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -456.421348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.421348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.139219 (E_RNA) where: Base-Base interactions energy: -347.558 where: short stacking energy: -129.466 Base-Backbone interact. energy: 0.608 local terms energy: -111.189409 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -33.419 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: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -607.537020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.537020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.633281 (E_RNA) where: Base-Base interactions energy: -445.167 where: short stacking energy: -167.015 Base-Backbone interact. energy: -0.002 local terms energy: -163.266753 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.096 (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: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -616.640334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.640334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.726410 (E_RNA) where: Base-Base interactions energy: -456.099 where: short stacking energy: -174.357 Base-Backbone interact. energy: -0.241 local terms energy: -160.386813 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -607.327246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.327246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.954843 (E_RNA) where: Base-Base interactions energy: -440.494 where: short stacking energy: -169.664 Base-Backbone interact. energy: -0.001 local terms energy: -167.459797 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -49.783 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: 360 Temperature: 1.050000 Total energy: -593.602997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.602997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.861094 (E_RNA) where: Base-Base interactions energy: -440.799 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.007 local terms energy: -153.055043 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -47.842 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: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -587.172602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.172602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.367257 (E_RNA) where: Base-Base interactions energy: -434.693 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.003 local terms energy: -152.671395 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -48.612 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -587.266781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.266781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.673544 (E_RNA) where: Base-Base interactions energy: -430.737 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.002 local terms energy: -156.935084 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -45.836 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: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -578.405057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.405057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.617455 (E_RNA) where: Base-Base interactions energy: -430.524 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.002 local terms energy: -148.090731 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -49.737 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: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -567.381756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.381756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.211284 (E_RNA) where: Base-Base interactions energy: -420.485 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.577 local terms energy: -147.148937 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -46.425 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: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -482.888228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.888228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.883656 (E_RNA) where: Base-Base interactions energy: -355.135 where: short stacking energy: -128.797 Base-Backbone interact. energy: -0.102 local terms energy: -132.647405 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -552.706170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.706170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248833 (E_RNA) where: Base-Base interactions energy: -411.985 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.618 local terms energy: -140.645799 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -46.762 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: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -617.670480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.670480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.834224 (E_RNA) where: Base-Base interactions energy: -456.440 where: short stacking energy: -174.149 Base-Backbone interact. energy: -0.157 local terms energy: -162.549696 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -606.545449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.545449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.684274 (E_RNA) where: Base-Base interactions energy: -450.349 where: short stacking energy: -168.725 Base-Backbone interact. energy: -1.150 local terms energy: -155.184936 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -50.838 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: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -598.541517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.541517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.766988 (E_RNA) where: Base-Base interactions energy: -439.360 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.279 local terms energy: -159.127897 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -52.737 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: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -594.961350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.961350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.616941 (E_RNA) where: Base-Base interactions energy: -435.982 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.001 local terms energy: -159.634453 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.408 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: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -589.995710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.195060 (E_RNA) where: Base-Base interactions energy: -438.750 where: short stacking energy: -164.388 Base-Backbone interact. energy: -0.001 local terms energy: -153.700220 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -577.451014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.451014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.899761 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.634 local terms energy: -144.819697 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -47.725 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: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -579.379083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.379083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.640143 (E_RNA) where: Base-Base interactions energy: -428.697 where: short stacking energy: -162.820 Base-Backbone interact. energy: -0.041 local terms energy: -150.902227 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -49.644 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: 10 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -563.156717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.156717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.388443 (E_RNA) where: Base-Base interactions energy: -417.775 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.001 local terms energy: -145.611915 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -490.487334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.487334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.124165 (E_RNA) where: Base-Base interactions energy: -367.225 where: short stacking energy: -135.108 Base-Backbone interact. energy: -0.113 local terms energy: -124.786013 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -39.584 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: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -557.945558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.945558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.030617 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -159.135 Base-Backbone interact. energy: -0.002 local terms energy: -146.412231 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -615.423099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.423099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.683948 (E_RNA) where: Base-Base interactions energy: -450.368 where: short stacking energy: -174.150 Base-Backbone interact. energy: -0.012 local terms energy: -165.304500 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -48.790 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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -609.135404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.135404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.206252 (E_RNA) where: Base-Base interactions energy: -452.342 where: short stacking energy: -172.915 Base-Backbone interact. energy: -0.006 local terms energy: -156.858865 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.875 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -605.147639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.147639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.274203 (E_RNA) where: Base-Base interactions energy: -448.525 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.001 local terms energy: -156.747839 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -46.381 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -599.614261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.614261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.976430 (E_RNA) where: Base-Base interactions energy: -447.731 where: short stacking energy: -169.117 Base-Backbone interact. energy: -0.009 local terms energy: -152.236624 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -48.110 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: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -579.658772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.658772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.862957 (E_RNA) where: Base-Base interactions energy: -429.045 where: short stacking energy: -164.270 Base-Backbone interact. energy: -0.002 local terms energy: -151.536273 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -579.177132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.177132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.781129 (E_RNA) where: Base-Base interactions energy: -425.985 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.001 local terms energy: -153.795485 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -48.867 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: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -578.553947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.553947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782295 (E_RNA) where: Base-Base interactions energy: -444.933 where: short stacking energy: -172.804 Base-Backbone interact. energy: -0.240 local terms energy: -133.609413 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -558.855302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.324780 (E_RNA) where: Base-Base interactions energy: -423.874 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.035 local terms energy: -135.415960 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -46.018 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: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -572.093985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.093985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.445004 (E_RNA) where: Base-Base interactions energy: -424.471 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.281 local terms energy: -147.692486 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -47.694 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: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -470.377700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.377700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.034972 (E_RNA) where: Base-Base interactions energy: -345.285 where: short stacking energy: -125.056 Base-Backbone interact. energy: -1.131 local terms energy: -125.619032 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -38.589 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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -608.528414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.528414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.690377 (E_RNA) where: Base-Base interactions energy: -453.414 where: short stacking energy: -177.387 Base-Backbone interact. energy: -0.079 local terms energy: -155.196864 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.111 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: 363 Temperature: 0.950000 Total energy: -602.425231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.425231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.467547 (E_RNA) where: Base-Base interactions energy: -443.456 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.244 local terms energy: -158.767510 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -48.665 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -595.539881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.539881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.293834 (E_RNA) where: Base-Base interactions energy: -439.062 where: short stacking energy: -170.296 Base-Backbone interact. energy: -0.095 local terms energy: -157.137127 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.754 (S_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: 363 Temperature: 1.050000 Total energy: -598.774378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.774378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.106277 (E_RNA) where: Base-Base interactions energy: -444.423 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.001 local terms energy: -154.682073 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -48.096 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: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -589.018077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.419865 (E_RNA) where: Base-Base interactions energy: -436.153 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.006 local terms energy: -153.260575 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.737 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: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -567.055934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.055934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.527811 (E_RNA) where: Base-Base interactions energy: -428.632 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.000 local terms energy: -138.894925 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -48.344 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: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -570.812727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.812727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.557625 (E_RNA) where: Base-Base interactions energy: -421.776 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.239 local terms energy: -149.543253 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -570.938594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.938594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.693979 (E_RNA) where: Base-Base interactions energy: -415.505 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.013 local terms energy: -156.175496 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 0.755 (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: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -542.757991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.295925 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.046 local terms energy: -130.914849 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -45.218 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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -474.849187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.849187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.371524 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.885 local terms energy: -114.700481 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -613.071650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.071650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.603439 (E_RNA) where: Base-Base interactions energy: -444.405 where: short stacking energy: -168.250 Base-Backbone interact. energy: -0.046 local terms energy: -169.152634 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -605.286481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.286481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.689079 (E_RNA) where: Base-Base interactions energy: -449.345 where: short stacking energy: -173.156 Base-Backbone interact. energy: -0.001 local terms energy: -156.343361 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.403 (S_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: 364 Temperature: 1.000000 Total energy: -605.403238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.403238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.644584 (E_RNA) where: Base-Base interactions energy: -446.820 where: short stacking energy: -173.704 Base-Backbone interact. energy: -0.005 local terms energy: -158.819872 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.135 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: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -600.990752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.990752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.228296 (E_RNA) where: Base-Base interactions energy: -437.228 where: short stacking energy: -167.042 Base-Backbone interact. energy: -0.001 local terms energy: -163.999632 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -52.046 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: 5, replica: 10 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -593.031349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.031349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.083016 (E_RNA) where: Base-Base interactions energy: -437.595 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.360 local terms energy: -155.128019 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -46.492 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: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -579.839270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.839270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.106192 (E_RNA) where: Base-Base interactions energy: -428.059 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.022 local terms energy: -152.024324 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -51.783 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: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -583.502503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.502503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.628279 (E_RNA) where: Base-Base interactions energy: -432.778 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.000 local terms energy: -150.849583 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -571.414430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.414430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.880858 (E_RNA) where: Base-Base interactions energy: -428.997 where: short stacking energy: -163.141 Base-Backbone interact. energy: -0.002 local terms energy: -142.881664 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -47.875 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: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -552.494007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.494007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.819541 (E_RNA) where: Base-Base interactions energy: -410.547 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.301 local terms energy: -143.686156 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -467.401103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.401103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.729435 (E_RNA) where: Base-Base interactions energy: -347.603 where: short stacking energy: -126.668 Base-Backbone interact. energy: -0.051 local terms energy: -121.075668 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -35.280 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -611.889916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.889916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.891559 (E_RNA) where: Base-Base interactions energy: -453.994 where: short stacking energy: -173.797 Base-Backbone interact. energy: -0.029 local terms energy: -157.900422 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -52.638 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -607.939456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.939456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.145173 (E_RNA) where: Base-Base interactions energy: -444.641 where: short stacking energy: -173.507 Base-Backbone interact. energy: -0.001 local terms energy: -164.114710 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -596.201723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.201723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.520741 (E_RNA) where: Base-Base interactions energy: -438.129 where: short stacking energy: -176.531 Base-Backbone interact. energy: -0.002 local terms energy: -158.389734 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -50.665 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: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -593.560673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.560673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.894727 (E_RNA) where: Base-Base interactions energy: -432.708 where: short stacking energy: -170.673 Base-Backbone interact. energy: 0.675 local terms energy: -161.861556 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -46.590 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: 10 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -587.194188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.194188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304575 (E_RNA) where: Base-Base interactions energy: -440.006 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.013 local terms energy: -147.285885 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -49.539 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -590.005056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.005056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.142075 (E_RNA) where: Base-Base interactions energy: -431.389 where: short stacking energy: -162.267 Base-Backbone interact. energy: -0.000 local terms energy: -158.752999 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -575.839721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.839721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.643735 (E_RNA) where: Base-Base interactions energy: -428.877 where: short stacking energy: -164.103 Base-Backbone interact. energy: -0.112 local terms energy: -149.960920 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -564.246391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.246391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.180920 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -166.212 Base-Backbone interact. energy: -0.026 local terms energy: -145.726839 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -562.472816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.472816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.776897 (E_RNA) where: Base-Base interactions energy: -418.626 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.001 local terms energy: -144.149757 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -469.019399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.019399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.784616 (E_RNA) where: Base-Base interactions energy: -350.792 where: short stacking energy: -131.198 Base-Backbone interact. energy: -0.184 local terms energy: -122.808256 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -34.994 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: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -621.342490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.342490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.554174 (E_RNA) where: Base-Base interactions energy: -447.866 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.002 local terms energy: -173.686239 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -606.885119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.885119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.040485 (E_RNA) where: Base-Base interactions energy: -447.048 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.007 local terms energy: -160.569824 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -596.046199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.046199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.415883 (E_RNA) where: Base-Base interactions energy: -434.801 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.119 local terms energy: -161.495694 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -597.832140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.313100 (E_RNA) where: Base-Base interactions energy: -435.311 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.281 local terms energy: -162.720491 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -588.066995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.066995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.339870 (E_RNA) where: Base-Base interactions energy: -434.703 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.123 local terms energy: -153.513803 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -26.439 tors. eta vs tors. theta energy: -47.488 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -584.350366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.811991 (E_RNA) where: Base-Base interactions energy: -428.031 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.009 local terms energy: -156.771696 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -47.701 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: 366 Temperature: 1.200000 Total energy: -572.438846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.438846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.750478 (E_RNA) where: Base-Base interactions energy: -420.598 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.156 local terms energy: -153.547981 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -567.648315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.648315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.825083 (E_RNA) where: Base-Base interactions energy: -420.925 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.130 local terms energy: -147.537290 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -568.139134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.139134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.366606 (E_RNA) where: Base-Base interactions energy: -424.046 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.005 local terms energy: -144.315261 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.739 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: 3 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -456.285092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.285092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.872248 (E_RNA) where: Base-Base interactions energy: -352.334 where: short stacking energy: -127.932 Base-Backbone interact. energy: 0.427 local terms energy: -107.965702 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -36.294 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: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -609.476791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.476791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.019819 (E_RNA) where: Base-Base interactions energy: -443.498 where: short stacking energy: -169.528 Base-Backbone interact. energy: -0.007 local terms energy: -166.514170 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -52.663 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: 2, replica: 6 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -606.409318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.409318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.577150 (E_RNA) where: Base-Base interactions energy: -439.843 where: short stacking energy: -168.064 Base-Backbone interact. energy: 1.666 local terms energy: -168.727152 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -601.578257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.578257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.760138 (E_RNA) where: Base-Base interactions energy: -432.579 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.030 local terms energy: -169.151158 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -48.399 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: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -595.054247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.054247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.219606 (E_RNA) where: Base-Base interactions energy: -450.075 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.001 local terms energy: -145.142915 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -47.002 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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -596.783417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.783417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.932282 (E_RNA) where: Base-Base interactions energy: -439.880 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.001 local terms energy: -157.051309 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -579.663036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.663036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.872355 (E_RNA) where: Base-Base interactions energy: -417.418 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.002 local terms energy: -162.453223 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -582.484671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.484671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.963360 (E_RNA) where: Base-Base interactions energy: -427.754 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.015 local terms energy: -155.193962 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -48.054 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: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -562.524460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.524460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.092559 (E_RNA) where: Base-Base interactions energy: -423.904 where: short stacking energy: -160.243 Base-Backbone interact. energy: -0.801 local terms energy: -138.387177 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -30.042 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -48.851 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: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -557.495220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.495220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.850167 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.001 local terms energy: -146.412554 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -482.643834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.643834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.161694 (E_RNA) where: Base-Base interactions energy: -357.967 where: short stacking energy: -134.579 Base-Backbone interact. energy: 1.284 local terms energy: -130.477909 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -616.169845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.169845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.508544 (E_RNA) where: Base-Base interactions energy: -449.047 where: short stacking energy: -171.721 Base-Backbone interact. energy: -0.282 local terms energy: -168.368246 where: bonds (distance) C4'-P energy: -31.614 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -612.561543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.561543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.824275 (E_RNA) where: Base-Base interactions energy: -447.963 where: short stacking energy: -171.703 Base-Backbone interact. energy: -0.321 local terms energy: -164.823837 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -598.738140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.738140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.249158 (E_RNA) where: Base-Base interactions energy: -436.872 where: short stacking energy: -168.176 Base-Backbone interact. energy: -0.001 local terms energy: -162.376325 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -46.713 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: 4, replica: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -599.515523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.515523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.781882 (E_RNA) where: Base-Base interactions energy: -445.782 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.003 local terms energy: -153.996495 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -50.948 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: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -590.199579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.199579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.469680 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.001 local terms energy: -163.303703 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -578.453056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.453056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.824040 (E_RNA) where: Base-Base interactions energy: -433.179 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.001 local terms energy: -147.332856 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -583.767816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.767816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.057854 (E_RNA) where: Base-Base interactions energy: -419.546 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.126 local terms energy: -164.386157 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -568.279898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.279898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.732241 (E_RNA) where: Base-Base interactions energy: -422.305 where: short stacking energy: -160.810 Base-Backbone interact. energy: -0.934 local terms energy: -145.493558 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -560.439857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.439857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.215062 (E_RNA) where: Base-Base interactions energy: -417.406 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.162 local terms energy: -144.364323 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.775 (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: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -479.065392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.065392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.935051 (E_RNA) where: Base-Base interactions energy: -360.592 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.091 local terms energy: -120.251773 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -609.756491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.756491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.861396 (E_RNA) where: Base-Base interactions energy: -450.344 where: short stacking energy: -173.056 Base-Backbone interact. energy: -0.002 local terms energy: -161.862636 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -613.742667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.742667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.795013 (E_RNA) where: Base-Base interactions energy: -461.933 where: short stacking energy: -177.576 Base-Backbone interact. energy: -0.001 local terms energy: -151.860953 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -604.185506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.185506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.383969 (E_RNA) where: Base-Base interactions energy: -445.929 where: short stacking energy: -172.551 Base-Backbone interact. energy: -0.752 local terms energy: -158.008179 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -598.817216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.817216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.364643 (E_RNA) where: Base-Base interactions energy: -433.188 where: short stacking energy: -172.715 Base-Backbone interact. energy: -0.001 local terms energy: -166.597948 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -592.817518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.817518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.098759 (E_RNA) where: Base-Base interactions energy: -441.157 where: short stacking energy: -169.472 Base-Backbone interact. energy: 0.394 local terms energy: -152.336418 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -35.127 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.490 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -571.625629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.625629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.237843 (E_RNA) where: Base-Base interactions energy: -423.983 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.002 local terms energy: -148.528548 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -577.114285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.114285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.810097 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.001 local terms energy: -152.627603 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -48.262 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: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -569.620692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.620692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.023952 (E_RNA) where: Base-Base interactions energy: -429.456 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.280 local terms energy: -140.352777 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -550.376204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.376204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.691110 (E_RNA) where: Base-Base interactions energy: -418.701 where: short stacking energy: -157.071 Base-Backbone interact. energy: -0.003 local terms energy: -131.986527 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -471.071017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.071017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.270480 (E_RNA) where: Base-Base interactions energy: -352.063 where: short stacking energy: -127.622 Base-Backbone interact. energy: -0.009 local terms energy: -123.199050 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -38.459 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -617.338658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.338658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.438330 (E_RNA) where: Base-Base interactions energy: -454.469 where: short stacking energy: -175.248 Base-Backbone interact. energy: -0.001 local terms energy: -162.968623 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -49.899 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: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -615.454124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.454124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.888002 (E_RNA) where: Base-Base interactions energy: -444.624 where: short stacking energy: -171.554 Base-Backbone interact. energy: -0.003 local terms energy: -172.067399 where: bonds (distance) C4'-P energy: -31.434 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -607.886338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.886338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.053387 (E_RNA) where: Base-Base interactions energy: -443.886 where: short stacking energy: -170.969 Base-Backbone interact. energy: -0.292 local terms energy: -164.680718 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -601.171912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.171912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.576167 (E_RNA) where: Base-Base interactions energy: -439.015 where: short stacking energy: -168.149 Base-Backbone interact. energy: -0.211 local terms energy: -164.932047 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -595.669355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.669355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.851068 (E_RNA) where: Base-Base interactions energy: -436.424 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.003 local terms energy: -159.424165 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -24.900 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: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -569.403623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.403623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.000854 (E_RNA) where: Base-Base interactions energy: -428.334 where: short stacking energy: -167.649 Base-Backbone interact. energy: -0.001 local terms energy: -141.666056 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -43.906 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: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -575.678088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.678088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.950298 (E_RNA) where: Base-Base interactions energy: -427.949 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.002 local terms energy: -147.998557 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -47.644 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: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -565.829073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.829073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147287 (E_RNA) where: Base-Base interactions energy: -428.898 where: short stacking energy: -161.053 Base-Backbone interact. energy: -0.002 local terms energy: -137.516831 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -564.851293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.851293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.340266 (E_RNA) where: Base-Base interactions energy: -418.230 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.003 local terms energy: -147.107735 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -49.742 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: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -434.625852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.625852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.967892 (E_RNA) where: Base-Base interactions energy: -320.448 where: short stacking energy: -121.920 Base-Backbone interact. energy: 0.175 local terms energy: -121.714084 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -31.995 Dist. restrs. and SS energy: 7.342 (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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -620.121640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.121640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.460608 (E_RNA) where: Base-Base interactions energy: -447.598 where: short stacking energy: -169.408 Base-Backbone interact. energy: -0.001 local terms energy: -172.861916 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -52.125 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: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -603.375750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.375750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.471286 (E_RNA) where: Base-Base interactions energy: -445.496 where: short stacking energy: -167.613 Base-Backbone interact. energy: -0.587 local terms energy: -157.753571 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -604.539740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.539740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.679918 (E_RNA) where: Base-Base interactions energy: -443.472 where: short stacking energy: -170.727 Base-Backbone interact. energy: -0.025 local terms energy: -161.482920 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -594.766483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.766483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.856091 (E_RNA) where: Base-Base interactions energy: -438.082 where: short stacking energy: -169.376 Base-Backbone interact. energy: 0.131 local terms energy: -156.905139 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -593.286374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.286374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.660353 (E_RNA) where: Base-Base interactions energy: -444.817 where: short stacking energy: -173.980 Base-Backbone interact. energy: -0.001 local terms energy: -148.843293 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.673 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: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -584.575636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.575636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.854000 (E_RNA) where: Base-Base interactions energy: -429.916 where: short stacking energy: -168.079 Base-Backbone interact. energy: -0.008 local terms energy: -155.128248 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -574.613898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.613898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.816763 (E_RNA) where: Base-Base interactions energy: -429.126 where: short stacking energy: -163.221 Base-Backbone interact. energy: -0.001 local terms energy: -145.690022 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -572.035854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.751354 (E_RNA) where: Base-Base interactions energy: -423.892 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.165 local terms energy: -148.694171 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. 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: -570.635827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.635827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.019591 (E_RNA) where: Base-Base interactions energy: -417.417 where: short stacking energy: -159.110 Base-Backbone interact. energy: -0.122 local terms energy: -153.904723 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -476.809421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.809421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.511918 (E_RNA) where: Base-Base interactions energy: -361.429 where: short stacking energy: -133.432 Base-Backbone interact. energy: -0.016 local terms energy: -118.066918 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -613.105805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.105805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.179057 (E_RNA) where: Base-Base interactions energy: -449.455 where: short stacking energy: -173.513 Base-Backbone interact. energy: -0.012 local terms energy: -163.928503 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -608.107893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.107893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.490321 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -172.463 Base-Backbone interact. energy: -0.005 local terms energy: -164.874814 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -52.683 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: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -598.170029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.170029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.247466 (E_RNA) where: Base-Base interactions energy: -443.817 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.003 local terms energy: -154.427122 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -50.793 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -598.088026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.088026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.226004 (E_RNA) where: Base-Base interactions energy: -441.882 where: short stacking energy: -169.389 Base-Backbone interact. energy: 0.637 local terms energy: -158.903329 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.922 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -588.136166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.136166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.570231 (E_RNA) where: Base-Base interactions energy: -430.008 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.001 local terms energy: -158.561934 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -575.764846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.764846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.967591 (E_RNA) where: Base-Base interactions energy: -435.396 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.165 local terms energy: -140.690290 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -572.859225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.859225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.363352 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -161.859 Base-Backbone interact. energy: -0.001 local terms energy: -146.558082 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -49.678 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: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -569.235753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.235753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.623437 (E_RNA) where: Base-Base interactions energy: -426.073 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.001 local terms energy: -143.549285 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -46.715 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: 9, replica: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -569.293061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.293061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.136526 (E_RNA) where: Base-Base interactions energy: -424.504 where: short stacking energy: -168.113 Base-Backbone interact. energy: -0.165 local terms energy: -146.201067 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -520.082391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.082391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.567212 (E_RNA) where: Base-Base interactions energy: -386.185 where: short stacking energy: -140.967 Base-Backbone interact. energy: -0.487 local terms energy: -133.894988 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -44.983 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: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -613.200589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.200589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.330315 (E_RNA) where: Base-Base interactions energy: -443.251 where: short stacking energy: -172.113 Base-Backbone interact. energy: -0.168 local terms energy: -169.911454 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -53.081 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -609.448706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.448706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.025208 (E_RNA) where: Base-Base interactions energy: -440.699 where: short stacking energy: -169.037 Base-Backbone interact. energy: -0.001 local terms energy: -169.325377 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -51.565 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: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -605.414529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.414529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.623422 (E_RNA) where: Base-Base interactions energy: -443.847 where: short stacking energy: -170.226 Base-Backbone interact. energy: -0.003 local terms energy: -161.773534 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.896 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: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -588.256605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.256605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.568234 (E_RNA) where: Base-Base interactions energy: -444.571 where: short stacking energy: -170.430 Base-Backbone interact. energy: -0.004 local terms energy: -143.993904 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -49.740 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: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -582.540877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.540877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.073343 (E_RNA) where: Base-Base interactions energy: -425.647 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.003 local terms energy: -157.871796 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -580.219418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.219418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.478916 (E_RNA) where: Base-Base interactions energy: -430.768 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.413 local terms energy: -149.297550 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -573.293865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.293865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.358103 (E_RNA) where: Base-Base interactions energy: -421.306 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.279 local terms energy: -152.345568 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -565.692077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.692077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.276164 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -163.535 Base-Backbone interact. energy: -0.280 local terms energy: -144.742517 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -556.954545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.954545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.459931 (E_RNA) where: Base-Base interactions energy: -424.213 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.013 local terms energy: -133.234008 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -45.854 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: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -518.737217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.737217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.216608 (E_RNA) where: Base-Base interactions energy: -382.845 where: short stacking energy: -142.246 Base-Backbone interact. energy: -0.002 local terms energy: -136.370127 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -20.782 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -44.153 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: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -619.151003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.151003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.352143 (E_RNA) where: Base-Base interactions energy: -452.247 where: short stacking energy: -177.822 Base-Backbone interact. energy: -0.000 local terms energy: -167.104992 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -616.731398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.731398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.962377 (E_RNA) where: Base-Base interactions energy: -447.337 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.425 local terms energy: -169.200092 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.943 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: 3, replica: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -604.110577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.110577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.631251 (E_RNA) where: Base-Base interactions energy: -445.116 where: short stacking energy: -169.157 Base-Backbone interact. energy: -0.450 local terms energy: -159.065801 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -48.680 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: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -594.639831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.639831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.214290 (E_RNA) where: Base-Base interactions energy: -437.519 where: short stacking energy: -173.846 Base-Backbone interact. energy: -0.122 local terms energy: -157.572787 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -51.090 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: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -589.786086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.786086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.990301 (E_RNA) where: Base-Base interactions energy: -435.823 where: short stacking energy: -167.629 Base-Backbone interact. energy: -0.001 local terms energy: -154.166819 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -31.707 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -48.434 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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -580.731002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.731002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.978188 (E_RNA) where: Base-Base interactions energy: -441.018 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.002 local terms energy: -140.551834 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -564.832362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.832362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.048902 (E_RNA) where: Base-Base interactions energy: -441.415 where: short stacking energy: -167.819 Base-Backbone interact. energy: -0.001 local terms energy: -123.632190 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -47.290 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: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -561.447410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.447410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.971277 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.123 local terms energy: -137.548284 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -562.450868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.450868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.645019 (E_RNA) where: Base-Base interactions energy: -423.935 where: short stacking energy: -156.861 Base-Backbone interact. energy: -0.046 local terms energy: -138.663937 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -49.591 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: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -512.315309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.315309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.728380 (E_RNA) where: Base-Base interactions energy: -382.379 where: short stacking energy: -133.559 Base-Backbone interact. energy: -0.048 local terms energy: -132.301711 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 2.413 (S_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: 375 Temperature: 0.900000 Total energy: -612.547412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.547412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.689925 (E_RNA) where: Base-Base interactions energy: -439.847 where: short stacking energy: -169.488 Base-Backbone interact. energy: -0.002 local terms energy: -172.840892 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -51.013 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: 375 Temperature: 0.950000 Total energy: -602.634201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.634201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724892 (E_RNA) where: Base-Base interactions energy: -435.732 where: short stacking energy: -163.697 Base-Backbone interact. energy: -0.084 local terms energy: -169.826016 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.918 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -596.635839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.635839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.854159 (E_RNA) where: Base-Base interactions energy: -440.540 where: short stacking energy: -165.337 Base-Backbone interact. energy: -0.000 local terms energy: -156.314104 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.950 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: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -598.277260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.277260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.458494 (E_RNA) where: Base-Base interactions energy: -439.500 where: short stacking energy: -171.284 Base-Backbone interact. energy: -0.122 local terms energy: -158.836381 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -50.530 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: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -587.866135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.866135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.066868 (E_RNA) where: Base-Base interactions energy: -428.126 where: short stacking energy: -163.306 Base-Backbone interact. energy: -0.042 local terms energy: -159.899582 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.484 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: 6 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -573.474403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.474403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.911543 (E_RNA) where: Base-Base interactions energy: -433.125 where: short stacking energy: -162.972 Base-Backbone interact. energy: -0.047 local terms energy: -140.739951 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -576.317523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.317523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.510611 (E_RNA) where: Base-Base interactions energy: -424.134 where: short stacking energy: -163.919 Base-Backbone interact. energy: -0.879 local terms energy: -151.497224 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -50.815 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: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -563.470738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.470738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.782978 (E_RNA) where: Base-Base interactions energy: -432.790 where: short stacking energy: -170.143 Base-Backbone interact. energy: -0.002 local terms energy: -132.344635 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -560.778152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.778152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491764 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.005 local terms energy: -149.037998 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.750 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: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -528.118690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.118690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.395389 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.004 local terms energy: -137.420393 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -42.245 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: 5 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -618.732755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.732755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.793242 (E_RNA) where: Base-Base interactions energy: -449.735 where: short stacking energy: -171.425 Base-Backbone interact. energy: -0.042 local terms energy: -169.191587 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -52.521 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -621.005909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.005909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.102360 (E_RNA) where: Base-Base interactions energy: -456.978 where: short stacking energy: -173.911 Base-Backbone interact. energy: -0.001 local terms energy: -164.123980 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.332 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -612.870970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.870970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.092107 (E_RNA) where: Base-Base interactions energy: -450.365 where: short stacking energy: -170.091 Base-Backbone interact. energy: -0.001 local terms energy: -164.495108 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -590.330827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.330827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.769567 (E_RNA) where: Base-Base interactions energy: -441.207 where: short stacking energy: -169.776 Base-Backbone interact. energy: -0.620 local terms energy: -148.942304 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -47.649 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: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -579.602296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.602296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.075274 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.001 local terms energy: -151.659534 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -49.625 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: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -582.108588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.108588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.259260 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.253 local terms energy: -152.640755 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -574.267130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.267130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402921 (E_RNA) where: Base-Base interactions energy: -426.203 where: short stacking energy: -161.820 Base-Backbone interact. energy: -0.577 local terms energy: -147.623126 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -47.912 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: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -573.702265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.702265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.148766 (E_RNA) where: Base-Base interactions energy: -434.147 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.003 local terms energy: -139.998416 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -49.300 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -560.856143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.856143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.219408 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.001 local terms energy: -137.992305 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -530.424434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.424434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.737114 (E_RNA) where: Base-Base interactions energy: -407.895 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.008 local terms energy: -122.834256 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -613.929196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.929196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.097258 (E_RNA) where: Base-Base interactions energy: -447.102 where: short stacking energy: -167.364 Base-Backbone interact. energy: -0.001 local terms energy: -166.994246 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -49.896 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -613.742702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.742702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.040457 (E_RNA) where: Base-Base interactions energy: -449.669 where: short stacking energy: -176.551 Base-Backbone interact. energy: -0.002 local terms energy: -165.505987 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -596.501518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.501518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.927636 (E_RNA) where: Base-Base interactions energy: -435.136 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.561 local terms energy: -161.229801 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -47.828 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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -596.758176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.758176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.890705 (E_RNA) where: Base-Base interactions energy: -444.326 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.002 local terms energy: -152.563373 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -591.452308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.452308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.575371 (E_RNA) where: Base-Base interactions energy: -433.602 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.000 local terms energy: -157.973143 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -587.226677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.226677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.576793 (E_RNA) where: Base-Base interactions energy: -426.486 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.001 local terms energy: -161.089898 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.137 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: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -581.969484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.969484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.119029 (E_RNA) where: Base-Base interactions energy: -431.104 where: short stacking energy: -164.169 Base-Backbone interact. energy: 0.510 local terms energy: -152.098908 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -573.568562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.568562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.166558 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.004 local terms energy: -144.957294 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -50.949 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -559.957177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.957177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.423103 (E_RNA) where: Base-Base interactions energy: -409.811 where: short stacking energy: -154.265 Base-Backbone interact. energy: -0.010 local terms energy: -150.602256 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -534.069145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.069145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.758859 (E_RNA) where: Base-Base interactions energy: -399.265 where: short stacking energy: -146.248 Base-Backbone interact. energy: 0.309 local terms energy: -135.802866 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.690 (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: 378 Temperature: 0.900000 Total energy: -616.331481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.331481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.526299 (E_RNA) where: Base-Base interactions energy: -449.921 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.004 local terms energy: -168.215429 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -608.606425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.606425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.838542 (E_RNA) where: Base-Base interactions energy: -445.933 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.288 local terms energy: -162.617839 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -49.604 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: 4 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -596.974453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.974453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.013658 (E_RNA) where: Base-Base interactions energy: -444.793 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.005 local terms energy: -152.216145 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -597.870591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.870591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.933251 (E_RNA) where: Base-Base interactions energy: -441.296 where: short stacking energy: -167.829 Base-Backbone interact. energy: -0.003 local terms energy: -156.634098 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -595.395295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.395295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.603291 (E_RNA) where: Base-Base interactions energy: -448.781 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.005 local terms energy: -146.817458 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -50.161 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -578.322896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.322896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.909919 (E_RNA) where: Base-Base interactions energy: -425.583 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.002 local terms energy: -154.133531 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -576.950353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.950353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.342313 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -160.773 Base-Backbone interact. energy: -0.010 local terms energy: -146.813754 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -48.376 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: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -566.133014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.133014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.269249 (E_RNA) where: Base-Base interactions energy: -432.776 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.001 local terms energy: -136.223883 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.731 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -546.918147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.918147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.437982 (E_RNA) where: Base-Base interactions energy: -402.634 where: short stacking energy: -146.906 Base-Backbone interact. energy: -0.003 local terms energy: -144.800383 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -44.294 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: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -555.609742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.609742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.490061 (E_RNA) where: Base-Base interactions energy: -418.187 where: short stacking energy: -162.619 Base-Backbone interact. energy: -0.002 local terms energy: -138.300368 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.880 (S_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: 379 Temperature: 0.900000 Total energy: -614.005774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.005774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.220663 (E_RNA) where: Base-Base interactions energy: -444.141 where: short stacking energy: -176.014 Base-Backbone interact. energy: -0.005 local terms energy: -170.075327 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -32.695 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -52.489 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: 379 Temperature: 0.950000 Total energy: -603.554085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.554085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.601478 (E_RNA) where: Base-Base interactions energy: -440.894 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.001 local terms energy: -163.575944 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -597.111523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.111523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.871150 (E_RNA) where: Base-Base interactions energy: -436.090 where: short stacking energy: -167.338 Base-Backbone interact. energy: -0.004 local terms energy: -161.776560 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -51.395 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: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -594.627959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.627959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.936129 (E_RNA) where: Base-Base interactions energy: -446.542 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.361 local terms energy: -148.319919 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -597.515884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.515884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.641986 (E_RNA) where: Base-Base interactions energy: -449.143 where: short stacking energy: -172.083 Base-Backbone interact. energy: -0.001 local terms energy: -148.498117 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -574.042074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.042074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.525028 (E_RNA) where: Base-Base interactions energy: -426.150 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.004 local terms energy: -148.371067 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -49.744 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: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -575.427241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.427241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.931577 (E_RNA) where: Base-Base interactions energy: -420.176 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.041 local terms energy: -156.854882 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -553.333479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.333479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.169716 (E_RNA) where: Base-Base interactions energy: -418.152 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.053 local terms energy: -135.963957 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -556.583840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.583840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.526371 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -159.028 Base-Backbone interact. energy: 0.911 local terms energy: -144.032467 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.358 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -564.236482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.236482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.625825 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.002 local terms energy: -141.471289 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -617.139391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.139391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.348633 (E_RNA) where: Base-Base interactions energy: -447.453 where: short stacking energy: -171.167 Base-Backbone interact. energy: -0.001 local terms energy: -169.894347 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.461 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -613.990346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.990346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.279745 (E_RNA) where: Base-Base interactions energy: -459.186 where: short stacking energy: -174.565 Base-Backbone interact. energy: -0.003 local terms energy: -155.091358 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -50.316 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: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -596.801441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.801441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.894368 (E_RNA) where: Base-Base interactions energy: -449.620 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.042 local terms energy: -147.232028 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -48.876 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -597.831933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.831933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.149480 (E_RNA) where: Base-Base interactions energy: -437.181 where: short stacking energy: -165.939 Base-Backbone interact. energy: -0.002 local terms energy: -161.944798 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -592.499039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.499039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.741531 (E_RNA) where: Base-Base interactions energy: -440.373 where: short stacking energy: -170.276 Base-Backbone interact. energy: -0.587 local terms energy: -151.781825 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -50.203 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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -582.332439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.332439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.523095 (E_RNA) where: Base-Base interactions energy: -428.921 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.000 local terms energy: -153.601772 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.150 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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -582.415849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.415849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.566270 (E_RNA) where: Base-Base interactions energy: -431.452 where: short stacking energy: -165.181 Base-Backbone interact. energy: -0.000 local terms energy: -151.113905 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -567.521320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.521320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858676 (E_RNA) where: Base-Base interactions energy: -424.141 where: short stacking energy: -160.280 Base-Backbone interact. energy: -0.609 local terms energy: -143.109014 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -560.584855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.584855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.809255 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -152.086 Base-Backbone interact. energy: -0.855 local terms energy: -143.912539 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -549.051457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.051457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.455547 (E_RNA) where: Base-Base interactions energy: -408.700 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.551 local terms energy: -140.942195 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -612.661040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.661040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.858710 (E_RNA) where: Base-Base interactions energy: -449.605 where: short stacking energy: -173.306 Base-Backbone interact. energy: -0.000 local terms energy: -163.253758 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -50.651 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: 381 Temperature: 0.950000 Total energy: -606.662478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.662478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.808021 (E_RNA) where: Base-Base interactions energy: -453.589 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.009 local terms energy: -153.210448 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -51.099 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: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -600.730667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.730667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.004556 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -171.108 Base-Backbone interact. energy: -0.001 local terms energy: -160.396620 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -594.926014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.926014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.237569 (E_RNA) where: Base-Base interactions energy: -438.019 where: short stacking energy: -168.091 Base-Backbone interact. energy: -0.002 local terms energy: -158.407519 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -588.251690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.251690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.558395 (E_RNA) where: Base-Base interactions energy: -434.868 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.379 local terms energy: -154.305477 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -580.530006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.530006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.991357 (E_RNA) where: Base-Base interactions energy: -423.448 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.002 local terms energy: -157.541338 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -49.721 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -568.073165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.073165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.399009 (E_RNA) where: Base-Base interactions energy: -420.489 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.560 local terms energy: -147.882890 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -27.211 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -567.112033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.112033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.476555 (E_RNA) where: Base-Base interactions energy: -428.550 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.002 local terms energy: -138.924578 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -47.124 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: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -556.826851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.826851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.071427 (E_RNA) where: Base-Base interactions energy: -423.176 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.008 local terms energy: -133.887915 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -544.729765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.729765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.227677 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -157.907 Base-Backbone interact. energy: -0.011 local terms energy: -126.193478 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -617.822997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.822997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.331884 (E_RNA) where: Base-Base interactions energy: -442.501 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.001 local terms energy: -175.829757 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -51.122 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: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -609.700770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.700770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.842061 (E_RNA) where: Base-Base interactions energy: -449.167 where: short stacking energy: -167.140 Base-Backbone interact. energy: -0.003 local terms energy: -160.671677 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -605.174051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.174051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.872685 (E_RNA) where: Base-Base interactions energy: -441.997 where: short stacking energy: -169.080 Base-Backbone interact. energy: -0.090 local terms energy: -163.806187 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -597.253966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.253966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.426799 (E_RNA) where: Base-Base interactions energy: -442.484 where: short stacking energy: -166.482 Base-Backbone interact. energy: -0.003 local terms energy: -154.939575 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -50.078 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: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -585.494654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.494654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.903096 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.003 local terms energy: -156.873242 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.876 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -580.947928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.947928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.068747 (E_RNA) where: Base-Base interactions energy: -433.692 where: short stacking energy: -169.105 Base-Backbone interact. energy: -0.240 local terms energy: -147.136558 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -574.070770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.070770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453862 (E_RNA) where: Base-Base interactions energy: -430.402 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.002 local terms energy: -150.281375 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -561.449189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.449189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.625326 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.002 local terms energy: -146.709651 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -565.030971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.030971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.281295 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.177 local terms energy: -135.166521 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -561.976597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.976597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.450603 (E_RNA) where: Base-Base interactions energy: -418.289 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.001 local terms energy: -144.160192 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.671 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -614.603733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.603733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.886607 (E_RNA) where: Base-Base interactions energy: -443.885 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.003 local terms energy: -170.997939 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -52.202 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -603.843024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.843024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.123220 (E_RNA) where: Base-Base interactions energy: -445.343 where: short stacking energy: -169.722 Base-Backbone interact. energy: -0.122 local terms energy: -158.657891 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -51.081 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: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -601.244278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.244278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.626898 (E_RNA) where: Base-Base interactions energy: -447.023 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.051 local terms energy: -156.784608 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -587.340226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.340226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.715557 (E_RNA) where: Base-Base interactions energy: -440.777 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.003 local terms energy: -146.936173 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -48.050 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: 2 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -582.049193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.049193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.413620 (E_RNA) where: Base-Base interactions energy: -440.765 where: short stacking energy: -171.817 Base-Backbone interact. energy: -0.239 local terms energy: -141.489856 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -50.653 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -580.842528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.842528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.527867 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.000 local terms energy: -158.221429 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -569.874997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.874997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.109303 (E_RNA) where: Base-Base interactions energy: -431.510 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.005 local terms energy: -141.955683 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -581.157971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.157971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.383951 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.001 local terms energy: -153.096522 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -560.779893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.779893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.027876 (E_RNA) where: Base-Base interactions energy: -417.347 where: short stacking energy: -151.652 Base-Backbone interact. energy: -0.006 local terms energy: -143.674357 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -560.583506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.583506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.058856 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.005 local terms energy: -135.432125 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -47.445 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: 384 Temperature: 0.900000 Total energy: -610.176737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.176737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.718471 (E_RNA) where: Base-Base interactions energy: -444.675 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.005 local terms energy: -166.037847 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -50.163 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: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -612.679143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.679143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.835038 (E_RNA) where: Base-Base interactions energy: -453.244 where: short stacking energy: -173.226 Base-Backbone interact. energy: -0.041 local terms energy: -159.549650 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -51.648 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -609.592472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.592472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.915006 (E_RNA) where: Base-Base interactions energy: -451.387 where: short stacking energy: -171.076 Base-Backbone interact. energy: -0.167 local terms energy: -158.462760 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -599.197323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.197323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539793 (E_RNA) where: Base-Base interactions energy: -434.244 where: short stacking energy: -166.683 Base-Backbone interact. energy: -0.001 local terms energy: -165.454833 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -586.854746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.854746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.033895 (E_RNA) where: Base-Base interactions energy: -434.289 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.041 local terms energy: -152.703248 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -48.555 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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -588.496663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.496663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.626108 (E_RNA) where: Base-Base interactions energy: -436.129 where: short stacking energy: -169.652 Base-Backbone interact. energy: -0.001 local terms energy: -152.989634 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -27.237 tors. eta vs tors. theta energy: -46.612 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -567.338248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.338248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.510379 (E_RNA) where: Base-Base interactions energy: -417.107 where: short stacking energy: -163.481 Base-Backbone interact. energy: -0.009 local terms energy: -151.394652 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -48.575 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: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -571.596122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.596122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.815193 (E_RNA) where: Base-Base interactions energy: -423.064 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.020 local terms energy: -149.333271 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -561.350319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.350319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.596685 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.001 local terms energy: -151.809809 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.722 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: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -556.318928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.318928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.498227 (E_RNA) where: Base-Base interactions energy: -414.408 where: short stacking energy: -156.753 Base-Backbone interact. energy: 0.243 local terms energy: -142.333671 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -615.270360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.270360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.384562 (E_RNA) where: Base-Base interactions energy: -453.065 where: short stacking energy: -178.551 Base-Backbone interact. energy: -0.000 local terms energy: -162.318980 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -50.673 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: 385 Temperature: 0.950000 Total energy: -605.706063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.706063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.955697 (E_RNA) where: Base-Base interactions energy: -446.358 where: short stacking energy: -170.856 Base-Backbone interact. energy: -0.001 local terms energy: -159.596681 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -52.674 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -595.442394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.442394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.887292 (E_RNA) where: Base-Base interactions energy: -441.694 where: short stacking energy: -166.284 Base-Backbone interact. energy: -0.006 local terms energy: -154.187099 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -50.249 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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -604.156795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.156795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.498324 (E_RNA) where: Base-Base interactions energy: -446.455 where: short stacking energy: -176.069 Base-Backbone interact. energy: -0.280 local terms energy: -159.148300 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -51.244 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -589.798654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.798654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.285640 (E_RNA) where: Base-Base interactions energy: -431.029 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.011 local terms energy: -159.245867 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -49.593 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: 385 Temperature: 1.150000 Total energy: -577.836738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.836738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.013438 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -158.319 Base-Backbone interact. energy: -0.001 local terms energy: -150.021539 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -571.157116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.157116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.414262 (E_RNA) where: Base-Base interactions energy: -425.541 where: short stacking energy: -158.207 Base-Backbone interact. energy: -0.001 local terms energy: -145.872459 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -566.388184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.388184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711214 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.068 local terms energy: -141.424684 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -554.118676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.118676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.259994 (E_RNA) where: Base-Base interactions energy: -410.168 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.645 local terms energy: -143.447190 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -558.467213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.467213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.759057 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.132 local terms energy: -141.735080 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -617.628301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.628301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.737386 (E_RNA) where: Base-Base interactions energy: -448.203 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.001 local terms energy: -169.533347 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.530 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -611.325829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.325829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.534748 (E_RNA) where: Base-Base interactions energy: -448.571 where: short stacking energy: -172.555 Base-Backbone interact. energy: -0.001 local terms energy: -162.963002 where: bonds (distance) C4'-P energy: -30.970 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -603.298286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.298286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568437 (E_RNA) where: Base-Base interactions energy: -447.505 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.000 local terms energy: -156.063003 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -50.400 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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -577.484682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.484682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.800284 (E_RNA) where: Base-Base interactions energy: -439.694 where: short stacking energy: -171.376 Base-Backbone interact. energy: -0.124 local terms energy: -137.981952 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -46.953 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: 5, replica: 1 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -591.891484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.891484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.213533 (E_RNA) where: Base-Base interactions energy: -434.401 where: short stacking energy: -166.674 Base-Backbone interact. energy: -0.002 local terms energy: -157.810922 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -583.088019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.088019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.405355 (E_RNA) where: Base-Base interactions energy: -427.332 where: short stacking energy: -163.194 Base-Backbone interact. energy: -0.003 local terms energy: -156.225721 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -579.217849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.217849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.486129 (E_RNA) where: Base-Base interactions energy: -428.447 where: short stacking energy: -160.264 Base-Backbone interact. energy: -0.205 local terms energy: -150.833805 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -52.067 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: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -574.380648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.380648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.855961 (E_RNA) where: Base-Base interactions energy: -431.057 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.042 local terms energy: -143.756557 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -46.452 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: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -568.389142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.389142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.972825 (E_RNA) where: Base-Base interactions energy: -431.163 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.157 local terms energy: -137.652668 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -570.738072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.738072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.448835 (E_RNA) where: Base-Base interactions energy: -420.582 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.013 local terms energy: -152.327903 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -622.047116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.047116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.159258 (E_RNA) where: Base-Base interactions energy: -453.396 where: short stacking energy: -176.488 Base-Backbone interact. energy: -0.005 local terms energy: -169.731379 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -51.521 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -615.085453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.085453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.789306 (E_RNA) where: Base-Base interactions energy: -448.221 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.002 local terms energy: -167.566758 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -597.979732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.979732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.203126 (E_RNA) where: Base-Base interactions energy: -431.699 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.156 local terms energy: -166.347527 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -49.121 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -595.790003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.790003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.095165 (E_RNA) where: Base-Base interactions energy: -444.687 where: short stacking energy: -175.283 Base-Backbone interact. energy: -0.006 local terms energy: -151.401474 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -51.993 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: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -582.281260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.281260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.440929 (E_RNA) where: Base-Base interactions energy: -427.392 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.207 local terms energy: -155.035159 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -582.312030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.312030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.591514 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.002 local terms energy: -162.269708 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.505 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: 7, replica: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -574.089465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.089465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.454447 (E_RNA) where: Base-Base interactions energy: -432.808 where: short stacking energy: -163.071 Base-Backbone interact. energy: -0.412 local terms energy: -141.740222 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -568.714649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.031921 (E_RNA) where: Base-Base interactions energy: -425.428 where: short stacking energy: -161.586 Base-Backbone interact. energy: -0.004 local terms energy: -143.600029 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -564.591565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.591565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.148419 (E_RNA) where: Base-Base interactions energy: -431.224 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.123 local terms energy: -133.801301 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -46.552 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: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -566.686717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.686717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.131587 (E_RNA) where: Base-Base interactions energy: -416.888 where: short stacking energy: -157.938 Base-Backbone interact. energy: -0.244 local terms energy: -151.621879 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -615.087455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.087455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.290622 (E_RNA) where: Base-Base interactions energy: -448.085 where: short stacking energy: -176.445 Base-Backbone interact. energy: -0.122 local terms energy: -168.748337 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -613.175662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.175662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.332059 (E_RNA) where: Base-Base interactions energy: -450.185 where: short stacking energy: -174.938 Base-Backbone interact. energy: -0.482 local terms energy: -162.904071 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -595.694884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.694884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287217 (E_RNA) where: Base-Base interactions energy: -440.403 where: short stacking energy: -169.139 Base-Backbone interact. energy: -0.003 local terms energy: -155.929127 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -596.295394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.295394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.460201 (E_RNA) where: Base-Base interactions energy: -439.001 where: short stacking energy: -166.490 Base-Backbone interact. energy: -0.001 local terms energy: -158.457917 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -48.982 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: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -589.195459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.195459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.442228 (E_RNA) where: Base-Base interactions energy: -444.045 where: short stacking energy: -170.215 Base-Backbone interact. energy: -0.001 local terms energy: -145.399986 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -582.482811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.482811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.515619 (E_RNA) where: Base-Base interactions energy: -433.466 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.290 local terms energy: -149.759526 where: bonds (distance) C4'-P energy: -28.790 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -571.903686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249062 (E_RNA) where: Base-Base interactions energy: -420.774 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.013 local terms energy: -153.397192 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -577.434025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.434025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.842893 (E_RNA) where: Base-Base interactions energy: -429.203 where: short stacking energy: -167.239 Base-Backbone interact. energy: -0.000 local terms energy: -148.639389 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -51.343 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: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -570.479714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.479714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.983636 (E_RNA) where: Base-Base interactions energy: -414.120 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.001 local terms energy: -157.458561 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -537.956229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.956229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.707268 (E_RNA) where: Base-Base interactions energy: -397.984 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.075 local terms energy: -140.648325 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -47.728 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: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -624.911957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.911957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.177680 (E_RNA) where: Base-Base interactions energy: -451.255 where: short stacking energy: -170.521 Base-Backbone interact. energy: -0.000 local terms energy: -173.922003 where: bonds (distance) C4'-P energy: -33.040 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -52.243 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -611.633699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.633699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.744979 (E_RNA) where: Base-Base interactions energy: -445.694 where: short stacking energy: -169.370 Base-Backbone interact. energy: -0.320 local terms energy: -165.730230 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -49.648 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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -597.210665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.210665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.471243 (E_RNA) where: Base-Base interactions energy: -440.517 where: short stacking energy: -168.327 Base-Backbone interact. energy: -0.002 local terms energy: -156.952421 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -47.865 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: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -590.351760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.351760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.494154 (E_RNA) where: Base-Base interactions energy: -434.023 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.002 local terms energy: -156.731754 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -592.372170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.372170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.929761 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -165.197 Base-Backbone interact. energy: 0.992 local terms energy: -166.994307 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -51.838 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: 389 Temperature: 1.150000 Total energy: -578.354434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.354434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.724706 (E_RNA) where: Base-Base interactions energy: -423.474 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.157 local terms energy: -155.094106 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -49.603 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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -569.000727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.000727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.351544 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -156.253 Base-Backbone interact. energy: -0.160 local terms energy: -146.354898 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -49.873 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -570.508984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.508984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.090382 (E_RNA) where: Base-Base interactions energy: -432.020 where: short stacking energy: -165.356 Base-Backbone interact. energy: -0.001 local terms energy: -139.068645 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -47.057 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: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -561.796928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.796928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.348134 (E_RNA) where: Base-Base interactions energy: -416.346 where: short stacking energy: -157.851 Base-Backbone interact. energy: -0.003 local terms energy: -148.877789 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.879 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -546.299614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.299614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.681006 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.159 local terms energy: -138.854587 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -616.600498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.600498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.831035 (E_RNA) where: Base-Base interactions energy: -450.103 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.002 local terms energy: -166.725359 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -48.835 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -616.321269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.321269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.500621 (E_RNA) where: Base-Base interactions energy: -446.919 where: short stacking energy: -172.097 Base-Backbone interact. energy: -0.412 local terms energy: -169.168876 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -596.792319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.792319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.125147 (E_RNA) where: Base-Base interactions energy: -438.937 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.006 local terms energy: -158.208133 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -594.190943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.190943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.660192 (E_RNA) where: Base-Base interactions energy: -434.892 where: short stacking energy: -166.316 Base-Backbone interact. energy: -0.240 local terms energy: -159.529121 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -577.011552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.011552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.386175 (E_RNA) where: Base-Base interactions energy: -429.153 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.002 local terms energy: -148.231005 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -47.727 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: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -581.206560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.206560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.672659 (E_RNA) where: Base-Base interactions energy: -429.717 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.003 local terms energy: -151.951855 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -48.294 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: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -573.737269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.737269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.338503 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -164.627 Base-Backbone interact. energy: -0.001 local terms energy: -150.257746 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -47.247 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: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -560.872307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.872307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.141276 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.005 local terms energy: -136.372711 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -46.335 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: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -554.955163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.955163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.152109 (E_RNA) where: Base-Base interactions energy: -415.877 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.864 local terms energy: -138.411753 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -549.386254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.386254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.783582 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.001 local terms energy: -142.666606 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -613.707608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.707608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.135527 (E_RNA) where: Base-Base interactions energy: -451.075 where: short stacking energy: -170.584 Base-Backbone interact. energy: -0.005 local terms energy: -163.056271 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -50.258 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -618.722870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.722870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.945273 (E_RNA) where: Base-Base interactions energy: -454.544 where: short stacking energy: -175.098 Base-Backbone interact. energy: -0.003 local terms energy: -164.398260 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -35.915 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.221 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: 391 Temperature: 1.000000 Total energy: -607.524782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.524782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863360 (E_RNA) where: Base-Base interactions energy: -445.419 where: short stacking energy: -169.341 Base-Backbone interact. energy: -0.158 local terms energy: -162.286500 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -51.322 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: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -595.090661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.090661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.357676 (E_RNA) where: Base-Base interactions energy: -438.035 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.156 local terms energy: -157.166512 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -585.781461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.781461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.076454 (E_RNA) where: Base-Base interactions energy: -440.970 where: short stacking energy: -170.845 Base-Backbone interact. energy: -0.002 local terms energy: -145.105002 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -50.621 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: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -587.420101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.420101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.597571 (E_RNA) where: Base-Base interactions energy: -434.242 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.582 local terms energy: -152.774289 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -572.734553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.734553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.197229 (E_RNA) where: Base-Base interactions energy: -419.370 where: short stacking energy: -161.067 Base-Backbone interact. energy: -0.011 local terms energy: -154.150411 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -557.462096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.033490 (E_RNA) where: Base-Base interactions energy: -414.862 where: short stacking energy: -157.799 Base-Backbone interact. energy: 1.212 local terms energy: -144.383006 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -51.527 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: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -569.353098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.353098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.577284 (E_RNA) where: Base-Base interactions energy: -422.562 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.026 local terms energy: -146.989652 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -560.853450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.853450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.217420 (E_RNA) where: Base-Base interactions energy: -406.776 where: short stacking energy: -155.364 Base-Backbone interact. energy: -0.002 local terms energy: -154.439565 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -49.848 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: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -611.733939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.733939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.876745 (E_RNA) where: Base-Base interactions energy: -451.836 where: short stacking energy: -174.078 Base-Backbone interact. energy: -0.012 local terms energy: -160.082501 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -614.134689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.134689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.336234 (E_RNA) where: Base-Base interactions energy: -452.215 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.240 local terms energy: -163.998158 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -603.676186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.676186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.046781 (E_RNA) where: Base-Base interactions energy: -439.630 where: short stacking energy: -169.783 Base-Backbone interact. energy: -0.001 local terms energy: -164.416385 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -591.817272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.817272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.282280 (E_RNA) where: Base-Base interactions energy: -435.224 where: short stacking energy: -168.485 Base-Backbone interact. energy: -0.000 local terms energy: -157.058313 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -49.044 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: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -589.834361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.834361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.927755 (E_RNA) where: Base-Base interactions energy: -434.733 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.042 local terms energy: -155.152945 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -44.583 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: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -577.117832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.117832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.289988 (E_RNA) where: Base-Base interactions energy: -430.539 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.643 local terms energy: -146.108660 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -48.658 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: 9 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -580.288000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.288000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.641676 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -167.397 Base-Backbone interact. energy: -0.001 local terms energy: -155.841877 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -542.766496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.766496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.266034 (E_RNA) where: Base-Base interactions energy: -411.457 where: short stacking energy: -150.620 Base-Backbone interact. energy: 0.267 local terms energy: -132.076202 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -564.642321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.642321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.357147 (E_RNA) where: Base-Base interactions energy: -411.153 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.140 local terms energy: -154.359042 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -561.694670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.694670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.308105 (E_RNA) where: Base-Base interactions energy: -412.982 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.001 local terms energy: -150.084097 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -48.040 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -613.787731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.787731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.988801 (E_RNA) where: Base-Base interactions energy: -455.696 where: short stacking energy: -175.444 Base-Backbone interact. energy: -0.000 local terms energy: -158.890717 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -30.909 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -617.008463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.008463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.134320 (E_RNA) where: Base-Base interactions energy: -449.385 where: short stacking energy: -171.110 Base-Backbone interact. energy: -0.042 local terms energy: -168.235903 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -36.197 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -606.540287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.540287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.669572 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -163.425 Base-Backbone interact. energy: -0.004 local terms energy: -166.757370 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.388 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: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -600.410838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.410838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.503169 (E_RNA) where: Base-Base interactions energy: -440.631 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.125 local terms energy: -159.747146 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -583.810292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.810292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.076622 (E_RNA) where: Base-Base interactions energy: -431.839 where: short stacking energy: -163.777 Base-Backbone interact. energy: -0.001 local terms energy: -152.236340 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -47.495 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: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -588.284125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.284125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.053398 (E_RNA) where: Base-Base interactions energy: -433.349 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.006 local terms energy: -155.698267 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -47.679 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: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -574.900345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.900345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.144639 (E_RNA) where: Base-Base interactions energy: -422.347 where: short stacking energy: -162.807 Base-Backbone interact. energy: -0.045 local terms energy: -152.752432 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -49.213 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: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -550.410747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.410747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.885492 (E_RNA) where: Base-Base interactions energy: -411.399 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.297 local terms energy: -139.189496 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -44.930 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: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -541.942696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.942696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.796647 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -155.454 Base-Backbone interact. energy: 0.497 local terms energy: -138.977404 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -553.302701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.302701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.678853 (E_RNA) where: Base-Base interactions energy: -407.399 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.005 local terms energy: -146.275487 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -50.077 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -613.704346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.704346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.803567 (E_RNA) where: Base-Base interactions energy: -447.836 where: short stacking energy: -168.885 Base-Backbone interact. energy: -0.158 local terms energy: -165.994679 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -27.805 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -605.924805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.924805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.224547 (E_RNA) where: Base-Base interactions energy: -442.196 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.004 local terms energy: -164.675306 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -605.535108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.535108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.715159 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.577 local terms energy: -164.029557 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -591.413546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.413546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.799301 (E_RNA) where: Base-Base interactions energy: -440.369 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.045 local terms energy: -151.777060 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -600.603829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.603829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.892426 (E_RNA) where: Base-Base interactions energy: -446.771 where: short stacking energy: -170.714 Base-Backbone interact. energy: -0.000 local terms energy: -154.120784 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -48.335 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: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -578.835124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.835124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.185886 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -166.449 Base-Backbone interact. energy: -0.002 local terms energy: -150.119887 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.072 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: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -576.068112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.068112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.621749 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.292 local terms energy: -151.875264 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -47.406 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: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -562.004091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.004091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.220808 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.006 local terms energy: -137.739485 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -547.057342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.057342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.463470 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -157.443 Base-Backbone interact. energy: -0.002 local terms energy: -134.074076 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -545.649128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.649128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.207899 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -149.415 Base-Backbone interact. energy: -0.674 local terms energy: -142.255991 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -44.256 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: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -614.294541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.294541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.649108 (E_RNA) where: Base-Base interactions energy: -449.780 where: short stacking energy: -177.722 Base-Backbone interact. energy: -0.001 local terms energy: -164.868326 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -49.655 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: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -607.181444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.181444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.359522 (E_RNA) where: Base-Base interactions energy: -449.807 where: short stacking energy: -169.723 Base-Backbone interact. energy: -0.002 local terms energy: -157.550540 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -52.843 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -597.715247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.715247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.162095 (E_RNA) where: Base-Base interactions energy: -439.165 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.001 local terms energy: -158.995601 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -48.749 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: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -586.371369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.371369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.769355 (E_RNA) where: Base-Base interactions energy: -431.440 where: short stacking energy: -161.373 Base-Backbone interact. energy: -0.015 local terms energy: -155.314465 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -48.279 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: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -593.125462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.125462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.671871 (E_RNA) where: Base-Base interactions energy: -441.728 where: short stacking energy: -170.898 Base-Backbone interact. energy: -0.001 local terms energy: -151.942630 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -48.552 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: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -572.799083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.799083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.981645 (E_RNA) where: Base-Base interactions energy: -425.906 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.001 local terms energy: -147.074711 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -561.528427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.528427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.119608 (E_RNA) where: Base-Base interactions energy: -419.957 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.290 local terms energy: -141.872455 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -44.886 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: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -559.388182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.388182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.820532 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -155.302 Base-Backbone interact. energy: -0.165 local terms energy: -142.642904 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -555.475500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.475500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.846929 (E_RNA) where: Base-Base interactions energy: -405.796 where: short stacking energy: -161.330 Base-Backbone interact. energy: 1.595 local terms energy: -152.646227 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -530.087804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.087804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.222358 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -144.301 Base-Backbone interact. energy: -0.755 local terms energy: -120.674810 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -620.108515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.108515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.236684 (E_RNA) where: Base-Base interactions energy: -446.320 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.005 local terms energy: -173.911803 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -35.880 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -52.341 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: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -609.820979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.820979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157874 (E_RNA) where: Base-Base interactions energy: -443.912 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.005 local terms energy: -166.241096 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -48.697 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: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -598.965312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.112706 (E_RNA) where: Base-Base interactions energy: -440.793 where: short stacking energy: -166.840 Base-Backbone interact. energy: -0.122 local terms energy: -158.198290 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -49.456 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: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -590.954575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.954575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.268698 (E_RNA) where: Base-Base interactions energy: -433.075 where: short stacking energy: -162.813 Base-Backbone interact. energy: -0.005 local terms energy: -158.189163 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -50.943 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: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -596.478668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.478668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.729587 (E_RNA) where: Base-Base interactions energy: -434.107 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.005 local terms energy: -162.618118 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -50.266 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: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -586.644775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.644775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.715105 (E_RNA) where: Base-Base interactions energy: -437.202 where: short stacking energy: -168.557 Base-Backbone interact. energy: -0.001 local terms energy: -149.512471 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -586.372691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.372691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.719018 (E_RNA) where: Base-Base interactions energy: -441.139 where: short stacking energy: -170.863 Base-Backbone interact. energy: -0.001 local terms energy: -145.578911 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -48.327 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: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -571.117713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.117713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254439 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -165.689 Base-Backbone interact. energy: -0.004 local terms energy: -148.595653 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.985 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: 10 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -547.069152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.069152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.676603 (E_RNA) where: Base-Base interactions energy: -412.711 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.571 local terms energy: -134.393962 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -555.570383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.570383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.076611 (E_RNA) where: Base-Base interactions energy: -423.518 where: short stacking energy: -163.432 Base-Backbone interact. energy: -0.043 local terms energy: -132.515647 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -50.798 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -613.341314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.341314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.722678 (E_RNA) where: Base-Base interactions energy: -450.000 where: short stacking energy: -174.685 Base-Backbone interact. energy: -0.181 local terms energy: -163.541491 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -28.029 tors. eta vs tors. theta energy: -49.595 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: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -607.408072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.408072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.922046 (E_RNA) where: Base-Base interactions energy: -446.246 where: short stacking energy: -177.721 Base-Backbone interact. energy: -0.292 local terms energy: -161.383855 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -50.948 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: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -598.589156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.589156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.283321 (E_RNA) where: Base-Base interactions energy: -430.786 where: short stacking energy: -166.759 Base-Backbone interact. energy: -0.001 local terms energy: -168.496190 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -49.860 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: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -596.329386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.329386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.588199 (E_RNA) where: Base-Base interactions energy: -435.238 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.001 local terms energy: -161.349220 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.346 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: 397 Temperature: 1.100000 Total energy: -584.014453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.014453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.336400 (E_RNA) where: Base-Base interactions energy: -435.778 where: short stacking energy: -171.635 Base-Backbone interact. energy: 1.274 local terms energy: -149.832445 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -49.810 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -588.177251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.177251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.850594 (E_RNA) where: Base-Base interactions energy: -431.662 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.156 local terms energy: -157.032210 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -36.738 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -49.719 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: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -565.789162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.789162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.189215 (E_RNA) where: Base-Base interactions energy: -420.724 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.407 local terms energy: -145.058419 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -577.586965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.586965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.768263 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.620 local terms energy: -149.114827 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -45.740 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: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -546.732060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.732060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.580346 (E_RNA) where: Base-Base interactions energy: -403.299 where: short stacking energy: -152.132 Base-Backbone interact. energy: -0.082 local terms energy: -144.199940 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -559.661829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.661829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.208710 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.123 local terms energy: -142.830283 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -616.789683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.789683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.149873 (E_RNA) where: Base-Base interactions energy: -452.812 where: short stacking energy: -174.291 Base-Backbone interact. energy: -0.122 local terms energy: -164.215508 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -49.881 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: 398 Temperature: 0.950000 Total energy: -607.110715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.110715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.255669 (E_RNA) where: Base-Base interactions energy: -449.256 where: short stacking energy: -165.323 Base-Backbone interact. energy: -0.290 local terms energy: -157.709161 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.667 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -600.904911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.904911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.071883 (E_RNA) where: Base-Base interactions energy: -444.933 where: short stacking energy: -167.638 Base-Backbone interact. energy: -0.001 local terms energy: -156.138615 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.728 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -591.689706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.689706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.729550 (E_RNA) where: Base-Base interactions energy: -439.554 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.003 local terms energy: -152.173085 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -598.364466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.364466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.584218 (E_RNA) where: Base-Base interactions energy: -450.067 where: short stacking energy: -168.841 Base-Backbone interact. energy: -0.003 local terms energy: -148.514514 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -27.448 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -583.343664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.343664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.588110 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.156 local terms energy: -146.148942 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -566.130797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.130797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.690168 (E_RNA) where: Base-Base interactions energy: -424.490 where: short stacking energy: -161.655 Base-Backbone interact. energy: -0.246 local terms energy: -141.954025 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -50.676 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: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -560.844503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.844503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.336143 (E_RNA) where: Base-Base interactions energy: -416.013 where: short stacking energy: -162.408 Base-Backbone interact. energy: -0.071 local terms energy: -145.252254 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -45.631 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: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -559.734843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.734843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220810 (E_RNA) where: Base-Base interactions energy: -417.890 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.280 local terms energy: -142.050689 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -533.494982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.494982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.074627 (E_RNA) where: Base-Base interactions energy: -397.975 where: short stacking energy: -155.152 Base-Backbone interact. energy: 0.169 local terms energy: -139.391673 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -47.741 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -619.233921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.233921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.482973 (E_RNA) where: Base-Base interactions energy: -456.424 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.289 local terms energy: -162.770091 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -49.952 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -614.990914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.990914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.124602 (E_RNA) where: Base-Base interactions energy: -453.410 where: short stacking energy: -174.422 Base-Backbone interact. energy: -0.010 local terms energy: -161.705137 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -48.912 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: 399 Temperature: 1.000000 Total energy: -594.200996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.200996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.385235 (E_RNA) where: Base-Base interactions energy: -440.308 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.002 local terms energy: -154.075966 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -49.812 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -593.922467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.922467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.223430 (E_RNA) where: Base-Base interactions energy: -434.956 where: short stacking energy: -167.736 Base-Backbone interact. energy: -0.003 local terms energy: -159.291564 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -588.718968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.718968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.343534 (E_RNA) where: Base-Base interactions energy: -431.089 where: short stacking energy: -163.726 Base-Backbone interact. energy: -0.024 local terms energy: -158.230546 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -48.419 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: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -594.346975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.346975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.824060 (E_RNA) where: Base-Base interactions energy: -432.023 where: short stacking energy: -166.136 Base-Backbone interact. energy: -0.000 local terms energy: -162.800380 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -584.192797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.192797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.291059 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.002 local terms energy: -150.281944 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.388 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: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -570.579677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.579677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.669293 (E_RNA) where: Base-Base interactions energy: -419.175 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.002 local terms energy: -152.996315 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -574.212589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.212589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.897422 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.005 local terms energy: -143.915167 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.685 (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: 399 Temperature: 1.350000 Total energy: -542.734404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.734404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.282868 (E_RNA) where: Base-Base interactions energy: -403.475 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.229 local terms energy: -140.662879 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -606.996962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.996962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.151484 (E_RNA) where: Base-Base interactions energy: -450.121 where: short stacking energy: -172.299 Base-Backbone interact. energy: -0.001 local terms energy: -157.029651 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -611.287987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.287987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.412895 (E_RNA) where: Base-Base interactions energy: -449.127 where: short stacking energy: -167.307 Base-Backbone interact. energy: -0.002 local terms energy: -162.283479 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -52.178 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -613.226999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.226999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.705492 (E_RNA) where: Base-Base interactions energy: -450.396 where: short stacking energy: -172.479 Base-Backbone interact. energy: -0.001 local terms energy: -163.309100 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -52.109 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: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.316040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.316040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.673158 (E_RNA) where: Base-Base interactions energy: -436.478 where: short stacking energy: -163.074 Base-Backbone interact. energy: -0.002 local terms energy: -154.192773 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -50.453 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: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -581.176077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.176077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.478779 (E_RNA) where: Base-Base interactions energy: -425.294 where: short stacking energy: -164.584 Base-Backbone interact. energy: -0.291 local terms energy: -155.893508 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -47.799 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: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -584.612840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.612840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.710705 (E_RNA) where: Base-Base interactions energy: -435.179 where: short stacking energy: -166.860 Base-Backbone interact. energy: -0.006 local terms energy: -149.525657 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -577.678613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.678613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.159095 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.002 local terms energy: -152.282398 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -47.882 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: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -565.550765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.550765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.049900 (E_RNA) where: Base-Base interactions energy: -428.447 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.175 local terms energy: -138.590700 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -544.386127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.386127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.946266 (E_RNA) where: Base-Base interactions energy: -400.377 where: short stacking energy: -146.453 Base-Backbone interact. energy: 1.439 local terms energy: -146.083906 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -568.015645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.015645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.390525 (E_RNA) where: Base-Base interactions energy: -420.978 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.282 local terms energy: -147.130562 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -610.877422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.877422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.049786 (E_RNA) where: Base-Base interactions energy: -448.704 where: short stacking energy: -167.096 Base-Backbone interact. energy: -0.008 local terms energy: -162.338608 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -51.099 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -609.359181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.359181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.496111 (E_RNA) where: Base-Base interactions energy: -441.693 where: short stacking energy: -166.567 Base-Backbone interact. energy: -0.003 local terms energy: -167.799827 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -592.114384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.114384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.370978 (E_RNA) where: Base-Base interactions energy: -438.564 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.001 local terms energy: -153.805421 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -50.269 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -597.425331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.425331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.649778 (E_RNA) where: Base-Base interactions energy: -438.113 where: short stacking energy: -172.509 Base-Backbone interact. energy: -0.005 local terms energy: -159.532424 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -596.829318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.829318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.062398 (E_RNA) where: Base-Base interactions energy: -439.290 where: short stacking energy: -167.458 Base-Backbone interact. energy: -0.003 local terms energy: -157.769524 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.602 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: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -576.617663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.617663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.869445 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -161.618 Base-Backbone interact. energy: -0.026 local terms energy: -148.836634 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -587.296974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.296974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.015145 (E_RNA) where: Base-Base interactions energy: -433.431 where: short stacking energy: -165.526 Base-Backbone interact. energy: -0.001 local terms energy: -155.457491 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -564.205542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.205542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.527379 (E_RNA) where: Base-Base interactions energy: -414.243 where: short stacking energy: -153.119 Base-Backbone interact. energy: -0.239 local terms energy: -150.197250 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -549.982691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.982691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.381668 (E_RNA) where: Base-Base interactions energy: -417.174 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.007 local terms energy: -137.409676 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.209 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -551.148876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.148876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.539277 (E_RNA) where: Base-Base interactions energy: -406.766 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.005 local terms energy: -144.767436 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -50.911 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: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -607.572823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.572823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.858710 (E_RNA) where: Base-Base interactions energy: -441.548 where: short stacking energy: -171.699 Base-Backbone interact. energy: -0.050 local terms energy: -166.260905 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -610.880645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.880645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.222761 (E_RNA) where: Base-Base interactions energy: -455.131 where: short stacking energy: -174.742 Base-Backbone interact. energy: -0.002 local terms energy: -156.089621 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -48.419 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: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -604.402930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.402930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.766111 (E_RNA) where: Base-Base interactions energy: -445.709 where: short stacking energy: -172.798 Base-Backbone interact. energy: -0.000 local terms energy: -159.057316 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -50.158 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: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -600.573574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.573574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.828112 (E_RNA) where: Base-Base interactions energy: -442.692 where: short stacking energy: -175.365 Base-Backbone interact. energy: -0.000 local terms energy: -158.136130 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -585.510355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.510355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.726867 (E_RNA) where: Base-Base interactions energy: -438.322 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.001 local terms energy: -147.404632 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -589.631493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.631493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.756375 (E_RNA) where: Base-Base interactions energy: -437.079 where: short stacking energy: -165.901 Base-Backbone interact. energy: -0.215 local terms energy: -152.462688 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -47.955 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: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -565.673712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.673712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.775800 (E_RNA) where: Base-Base interactions energy: -424.333 where: short stacking energy: -162.197 Base-Backbone interact. energy: -0.015 local terms energy: -141.428476 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -572.262002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.262002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.976127 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.577 local terms energy: -151.656495 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.685 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -571.045194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.045194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154929 (E_RNA) where: Base-Base interactions energy: -431.449 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.001 local terms energy: -139.705097 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -539.803437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.803437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.630432 (E_RNA) where: Base-Base interactions energy: -393.350 where: short stacking energy: -149.769 Base-Backbone interact. energy: -0.199 local terms energy: -147.080913 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -614.479705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.479705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.809059 (E_RNA) where: Base-Base interactions energy: -449.345 where: short stacking energy: -173.283 Base-Backbone interact. energy: 0.386 local terms energy: -165.849755 where: bonds (distance) C4'-P energy: -31.409 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -51.645 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: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -609.003672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.003672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.142056 (E_RNA) where: Base-Base interactions energy: -448.119 where: short stacking energy: -170.920 Base-Backbone interact. energy: -0.042 local terms energy: -160.981173 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -51.526 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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -600.953107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.953107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.498335 (E_RNA) where: Base-Base interactions energy: -439.344 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.003 local terms energy: -162.151303 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.067 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -594.263361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.263361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.468289 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -170.738 Base-Backbone interact. energy: 0.506 local terms energy: -148.591340 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.431 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: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -583.615848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.615848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.149157 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.490 local terms energy: -156.296996 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -48.778 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: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -585.147661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.147661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.505739 (E_RNA) where: Base-Base interactions energy: -436.532 where: short stacking energy: -169.334 Base-Backbone interact. energy: -0.211 local terms energy: -148.762331 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -583.503981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.503981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.961646 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.041 local terms energy: -150.630801 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -569.123432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.123432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.433178 (E_RNA) where: Base-Base interactions energy: -422.148 where: short stacking energy: -160.547 Base-Backbone interact. energy: -0.003 local terms energy: -147.281772 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -48.222 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: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -565.173428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.173428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.367612 (E_RNA) where: Base-Base interactions energy: -426.240 where: short stacking energy: -157.517 Base-Backbone interact. energy: -0.042 local terms energy: -139.085610 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -44.978 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: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -548.994576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.994576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.783624 (E_RNA) where: Base-Base interactions energy: -408.924 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.280 local terms energy: -141.185791 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -613.273654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.273654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.376239 (E_RNA) where: Base-Base interactions energy: -456.678 where: short stacking energy: -174.028 Base-Backbone interact. energy: -0.003 local terms energy: -156.696005 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -48.752 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: 404 Temperature: 0.950000 Total energy: -603.775599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.775599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.993069 (E_RNA) where: Base-Base interactions energy: -443.176 where: short stacking energy: -168.117 Base-Backbone interact. energy: -0.007 local terms energy: -160.809913 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -46.784 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: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -598.023900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.726830 (E_RNA) where: Base-Base interactions energy: -438.565 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.005 local terms energy: -160.156473 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.796 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -590.057375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.057375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.185482 (E_RNA) where: Base-Base interactions energy: -433.183 where: short stacking energy: -164.557 Base-Backbone interact. energy: -0.908 local terms energy: -156.095282 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -49.922 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: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -588.598681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.598681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085413 (E_RNA) where: Base-Base interactions energy: -431.626 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.005 local terms energy: -157.867216 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -575.792729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.792729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.011191 (E_RNA) where: Base-Base interactions energy: -425.871 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.486 local terms energy: -149.654298 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -47.333 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: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -584.511454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.511454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.102603 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.084 local terms energy: -159.104484 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -48.486 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: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -572.931303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.229846 (E_RNA) where: Base-Base interactions energy: -429.289 where: short stacking energy: -166.609 Base-Backbone interact. energy: -0.008 local terms energy: -143.932699 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -48.585 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: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -578.318225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.318225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.794343 (E_RNA) where: Base-Base interactions energy: -426.807 where: short stacking energy: -164.107 Base-Backbone interact. energy: -0.007 local terms energy: -153.015132 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -540.418367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.418367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.457649 (E_RNA) where: Base-Base interactions energy: -405.919 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.001 local terms energy: -139.725141 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -616.239499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.239499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.285827 (E_RNA) where: Base-Base interactions energy: -453.612 where: short stacking energy: -175.125 Base-Backbone interact. energy: -0.005 local terms energy: -162.669511 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -609.660690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.660690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.774044 (E_RNA) where: Base-Base interactions energy: -446.003 where: short stacking energy: -167.787 Base-Backbone interact. energy: -0.122 local terms energy: -163.697997 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -50.379 Dist. restrs. and SS energy: 0.113 (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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -600.770543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.770543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.797195 (E_RNA) where: Base-Base interactions energy: -444.604 where: short stacking energy: -167.790 Base-Backbone interact. energy: -0.003 local terms energy: -156.190177 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -48.982 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: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -596.087235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.087235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.254497 (E_RNA) where: Base-Base interactions energy: -450.236 where: short stacking energy: -172.560 Base-Backbone interact. energy: -0.122 local terms energy: -146.613238 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -582.938497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179402 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -169.254 Base-Backbone interact. energy: -0.001 local terms energy: -145.895430 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -580.833667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.078303 (E_RNA) where: Base-Base interactions energy: -437.960 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.076 local terms energy: -143.041845 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -47.642 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: 405 Temperature: 1.200000 Total energy: -586.377855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.377855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.433884 (E_RNA) where: Base-Base interactions energy: -440.016 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.006 local terms energy: -146.411627 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -571.194409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.194409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.417783 (E_RNA) where: Base-Base interactions energy: -425.589 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.001 local terms energy: -145.827170 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -565.547214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.547214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.970279 (E_RNA) where: Base-Base interactions energy: -433.582 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.123 local terms energy: -132.265727 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -46.081 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: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -555.545218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.545218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.860626 (E_RNA) where: Base-Base interactions energy: -415.710 where: short stacking energy: -159.015 Base-Backbone interact. energy: -0.081 local terms energy: -140.236665 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.315 (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: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -616.810857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.810857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.136946 (E_RNA) where: Base-Base interactions energy: -445.065 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.001 local terms energy: -172.070621 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -50.320 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: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -609.582799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.582799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.970322 (E_RNA) where: Base-Base interactions energy: -442.467 where: short stacking energy: -169.710 Base-Backbone interact. energy: -0.001 local terms energy: -167.616101 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -594.917413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.917413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.350664 (E_RNA) where: Base-Base interactions energy: -435.103 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.221 local terms energy: -160.026396 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -51.064 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: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -589.727970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.727970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.161062 (E_RNA) where: Base-Base interactions energy: -435.865 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.002 local terms energy: -154.293717 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -49.248 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: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -589.384124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.384124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.482451 (E_RNA) where: Base-Base interactions energy: -443.472 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.001 local terms energy: -146.009272 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -578.296845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.296845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.929449 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.002 local terms energy: -145.571381 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.330 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: 406 Temperature: 1.200000 Total energy: -575.519126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.519126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.947560 (E_RNA) where: Base-Base interactions energy: -426.034 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.047 local terms energy: -149.866164 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -50.082 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: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -573.211593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.211593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.495710 (E_RNA) where: Base-Base interactions energy: -422.435 where: short stacking energy: -161.539 Base-Backbone interact. energy: -0.001 local terms energy: -151.059331 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -49.367 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: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -550.185400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.185400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.431540 (E_RNA) where: Base-Base interactions energy: -413.280 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.001 local terms energy: -137.150093 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -47.151 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: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -559.778948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.778948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.144544 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.154 local terms energy: -146.948837 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -612.206108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.206108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.297431 (E_RNA) where: Base-Base interactions energy: -446.151 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.001 local terms energy: -166.146203 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -52.222 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: 4 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -609.254966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.254966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.355968 (E_RNA) where: Base-Base interactions energy: -449.990 where: short stacking energy: -171.480 Base-Backbone interact. energy: -0.000 local terms energy: -159.365729 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -599.684037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.684037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.993246 (E_RNA) where: Base-Base interactions energy: -444.566 where: short stacking energy: -172.939 Base-Backbone interact. energy: -0.000 local terms energy: -155.426617 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -50.708 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -591.312664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.312664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.489916 (E_RNA) where: Base-Base interactions energy: -436.677 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.003 local terms energy: -154.809743 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -48.930 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: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -599.441092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.441092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.627210 (E_RNA) where: Base-Base interactions energy: -446.040 where: short stacking energy: -169.546 Base-Backbone interact. energy: -0.002 local terms energy: -154.189893 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -572.254152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.254152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.432303 (E_RNA) where: Base-Base interactions energy: -430.217 where: short stacking energy: -165.134 Base-Backbone interact. energy: -0.039 local terms energy: -142.431789 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -565.342801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.342801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.475358 (E_RNA) where: Base-Base interactions energy: -424.632 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.005 local terms energy: -140.838589 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -546.146136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.146136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.528639 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -157.771 Base-Backbone interact. energy: -0.002 local terms energy: -144.526718 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -574.207701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.207701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.614953 (E_RNA) where: Base-Base interactions energy: -425.743 where: short stacking energy: -160.190 Base-Backbone interact. energy: -0.865 local terms energy: -148.007036 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -556.006705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.006705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.883041 (E_RNA) where: Base-Base interactions energy: -407.304 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.022 local terms energy: -149.557246 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -47.456 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: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -615.642349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.642349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.810640 (E_RNA) where: Base-Base interactions energy: -455.290 where: short stacking energy: -177.103 Base-Backbone interact. energy: -0.000 local terms energy: -160.520295 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -605.478502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.478502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.635607 (E_RNA) where: Base-Base interactions energy: -439.497 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.041 local terms energy: -166.096918 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -25.653 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -598.191156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.191156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.333868 (E_RNA) where: Base-Base interactions energy: -445.179 where: short stacking energy: -171.630 Base-Backbone interact. energy: -0.004 local terms energy: -153.150911 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -47.260 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -596.809641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.809641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.185856 (E_RNA) where: Base-Base interactions energy: -438.919 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.003 local terms energy: -158.263638 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -50.052 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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -594.026148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.026148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.109077 (E_RNA) where: Base-Base interactions energy: -439.037 where: short stacking energy: -164.756 Base-Backbone interact. energy: -0.020 local terms energy: -155.051870 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -50.339 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: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -576.622431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.622431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003603 (E_RNA) where: Base-Base interactions energy: -431.780 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.001 local terms energy: -145.222423 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -46.101 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -578.124134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.124134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.212762 (E_RNA) where: Base-Base interactions energy: -427.470 where: short stacking energy: -160.975 Base-Backbone interact. energy: -0.575 local terms energy: -150.779482 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -531.244383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.244383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.912167 (E_RNA) where: Base-Base interactions energy: -401.852 where: short stacking energy: -149.647 Base-Backbone interact. energy: -0.243 local terms energy: -134.305055 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.488 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -559.656270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.656270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.227586 (E_RNA) where: Base-Base interactions energy: -411.523 where: short stacking energy: -148.328 Base-Backbone interact. energy: -0.010 local terms energy: -148.694354 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -554.932021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.932021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.669339 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.013 local terms energy: -150.415040 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -46.679 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: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -614.313552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.313552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.502132 (E_RNA) where: Base-Base interactions energy: -451.294 where: short stacking energy: -171.914 Base-Backbone interact. energy: -0.003 local terms energy: -163.205130 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -50.908 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -602.704059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.704059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.844111 (E_RNA) where: Base-Base interactions energy: -446.498 where: short stacking energy: -172.409 Base-Backbone interact. energy: -0.005 local terms energy: -156.341087 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -50.573 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: 409 Temperature: 1.000000 Total energy: -593.516231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.516231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.741983 (E_RNA) where: Base-Base interactions energy: -441.326 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.001 local terms energy: -152.415115 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -600.616347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.616347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.680169 (E_RNA) where: Base-Base interactions energy: -439.422 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.003 local terms energy: -161.493992 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -603.704675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.704675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.802677 (E_RNA) where: Base-Base interactions energy: -431.174 where: short stacking energy: -166.542 Base-Backbone interact. energy: -0.001 local terms energy: -172.627409 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -584.637073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.637073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.914148 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.003 local terms energy: -153.905775 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -50.444 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -575.767987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.767987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.216282 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -157.473 Base-Backbone interact. energy: -0.000 local terms energy: -154.530826 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -574.266403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.266403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.895004 (E_RNA) where: Base-Base interactions energy: -426.960 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.005 local terms energy: -147.929897 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -47.810 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: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -524.450103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.450103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.438720 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -152.574 Base-Backbone interact. energy: -0.120 local terms energy: -124.570684 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 0.989 (S_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: 409 Temperature: 1.350000 Total energy: -554.422237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.422237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.776092 (E_RNA) where: Base-Base interactions energy: -410.188 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.585 local terms energy: -144.002743 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -46.170 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: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -610.522127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.522127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.070980 (E_RNA) where: Base-Base interactions energy: -444.057 where: short stacking energy: -166.718 Base-Backbone interact. energy: -0.010 local terms energy: -167.003246 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -34.563 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -51.332 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: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -608.951227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.951227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.424639 (E_RNA) where: Base-Base interactions energy: -444.598 where: short stacking energy: -173.619 Base-Backbone interact. energy: -0.000 local terms energy: -164.826182 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -50.328 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: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -593.359699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.359699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.078358 (E_RNA) where: Base-Base interactions energy: -437.820 where: short stacking energy: -173.313 Base-Backbone interact. energy: -0.246 local terms energy: -156.012813 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -50.960 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: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -578.599688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.599688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.703992 (E_RNA) where: Base-Base interactions energy: -437.969 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.124 local terms energy: -145.345229 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -591.980612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.980612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.563537 (E_RNA) where: Base-Base interactions energy: -440.467 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.002 local terms energy: -152.350018 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -591.111600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.111600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.189605 (E_RNA) where: Base-Base interactions energy: -430.635 where: short stacking energy: -162.400 Base-Backbone interact. energy: -0.156 local terms energy: -160.397848 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -569.929186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.929186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.377576 (E_RNA) where: Base-Base interactions energy: -417.699 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.016 local terms energy: -152.662202 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -573.817783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.817783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.311688 (E_RNA) where: Base-Base interactions energy: -422.437 where: short stacking energy: -156.504 Base-Backbone interact. energy: -0.003 local terms energy: -151.872019 where: bonds (distance) C4'-P energy: -23.297 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -46.926 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: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -551.823028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.823028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.267525 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.002 local terms energy: -137.224632 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -550.612624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.612624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.059389 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -148.430 Base-Backbone interact. energy: -0.811 local terms energy: -142.686905 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -46.509 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -618.769255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.769255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.889691 (E_RNA) where: Base-Base interactions energy: -457.915 where: short stacking energy: -176.941 Base-Backbone interact. energy: -0.262 local terms energy: -160.712266 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -604.214060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.214060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.428328 (E_RNA) where: Base-Base interactions energy: -442.068 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.164 local terms energy: -162.196168 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -50.989 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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -601.400359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.400359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803291 (E_RNA) where: Base-Base interactions energy: -438.319 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.001 local terms energy: -163.483329 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.403 (S_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: 411 Temperature: 1.050000 Total energy: -584.680690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.680690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202773 (E_RNA) where: Base-Base interactions energy: -429.328 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.160 local terms energy: -159.455594 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.741 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -592.731831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.731831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.008113 (E_RNA) where: Base-Base interactions energy: -426.758 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.648 local terms energy: -165.602473 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -579.041183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.041183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.211982 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.122 local terms energy: -151.602941 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -47.539 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: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -573.686267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.686267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.786850 (E_RNA) where: Base-Base interactions energy: -428.580 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.042 local terms energy: -146.694749 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -565.899322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.414784 (E_RNA) where: Base-Base interactions energy: -410.063 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.000 local terms energy: -156.351147 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -540.274924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.274924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.078119 (E_RNA) where: Base-Base interactions energy: -398.307 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.012 local terms energy: -142.759533 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -45.876 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: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -543.928386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.928386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.379489 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -155.476 Base-Backbone interact. energy: -0.047 local terms energy: -131.426687 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -47.635 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: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -617.583920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.583920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.336427 (E_RNA) where: Base-Base interactions energy: -456.651 where: short stacking energy: -177.374 Base-Backbone interact. energy: -0.078 local terms energy: -161.607517 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -49.601 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: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -607.866649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.866649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.279092 (E_RNA) where: Base-Base interactions energy: -443.684 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.002 local terms energy: -164.593242 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -36.077 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -595.614179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.614179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.988911 (E_RNA) where: Base-Base interactions energy: -440.256 where: short stacking energy: -167.067 Base-Backbone interact. energy: -1.163 local terms energy: -154.570060 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -50.452 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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -593.216535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.216535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.337448 (E_RNA) where: Base-Base interactions energy: -436.880 where: short stacking energy: -169.955 Base-Backbone interact. energy: -0.002 local terms energy: -156.456274 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -52.418 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: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -574.345618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.345618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.060948 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.048 local terms energy: -145.128417 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -49.156 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -588.893630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.893630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072302 (E_RNA) where: Base-Base interactions energy: -439.226 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.042 local terms energy: -149.804760 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -46.638 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -573.691314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.691314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958269 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.001 local terms energy: -161.401036 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.696 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: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -566.170203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.170203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.630691 (E_RNA) where: Base-Base interactions energy: -431.519 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.006 local terms energy: -135.105649 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -49.481 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: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -563.392944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.392944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.836785 (E_RNA) where: Base-Base interactions energy: -418.763 where: short stacking energy: -161.421 Base-Backbone interact. energy: -0.215 local terms energy: -144.858378 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -49.205 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: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -568.115581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.115581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.188616 (E_RNA) where: Base-Base interactions energy: -421.152 where: short stacking energy: -162.879 Base-Backbone interact. energy: -0.044 local terms energy: -147.557931 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -617.903447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.903447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.087257 (E_RNA) where: Base-Base interactions energy: -453.302 where: short stacking energy: -178.437 Base-Backbone interact. energy: -0.000 local terms energy: -164.785174 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -49.671 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: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -610.069317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.069317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.332131 (E_RNA) where: Base-Base interactions energy: -445.601 where: short stacking energy: -173.285 Base-Backbone interact. energy: -0.031 local terms energy: -164.700022 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -50.752 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: 413 Temperature: 1.000000 Total energy: -604.532132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.532132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.927887 (E_RNA) where: Base-Base interactions energy: -444.243 where: short stacking energy: -176.680 Base-Backbone interact. energy: -0.000 local terms energy: -160.684750 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -47.297 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -600.399581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.399581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.841100 (E_RNA) where: Base-Base interactions energy: -439.867 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.002 local terms energy: -160.972601 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -28.146 tors. eta vs tors. theta energy: -50.320 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: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -588.002023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.002023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.111638 (E_RNA) where: Base-Base interactions energy: -439.908 where: short stacking energy: -167.894 Base-Backbone interact. energy: -0.001 local terms energy: -148.203481 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -45.963 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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -588.937260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.937260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.125834 (E_RNA) where: Base-Base interactions energy: -432.531 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.000 local terms energy: -156.594197 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -567.027923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.027923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.240499 (E_RNA) where: Base-Base interactions energy: -414.539 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.123 local terms energy: -152.578537 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -46.062 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: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -565.470453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.470453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.040524 (E_RNA) where: Base-Base interactions energy: -420.592 where: short stacking energy: -160.684 Base-Backbone interact. energy: -0.076 local terms energy: -145.372331 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -49.372 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -572.932327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.932327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.140167 (E_RNA) where: Base-Base interactions energy: -432.623 where: short stacking energy: -168.087 Base-Backbone interact. energy: -0.002 local terms energy: -140.515376 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -547.791992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.791992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.384416 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -152.864 Base-Backbone interact. energy: -0.244 local terms energy: -142.271109 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -618.209572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.209572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.520215 (E_RNA) where: Base-Base interactions energy: -461.488 where: short stacking energy: -179.806 Base-Backbone interact. energy: -0.003 local terms energy: -157.029556 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -50.050 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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -613.105075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.105075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.183128 (E_RNA) where: Base-Base interactions energy: -446.938 where: short stacking energy: -170.843 Base-Backbone interact. energy: -0.149 local terms energy: -166.095799 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -29.136 tors. eta vs tors. theta energy: -50.635 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: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -599.775503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.775503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.053739 (E_RNA) where: Base-Base interactions energy: -441.705 where: short stacking energy: -168.483 Base-Backbone interact. energy: 2.382 local terms energy: -160.730872 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -593.859426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.859426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.280419 (E_RNA) where: Base-Base interactions energy: -427.043 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.281 local terms energy: -166.956095 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -50.708 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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -589.026619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.026619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.127605 (E_RNA) where: Base-Base interactions energy: -437.091 where: short stacking energy: -169.558 Base-Backbone interact. energy: -0.159 local terms energy: -151.877006 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -571.848079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.848079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107051 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.001 local terms energy: -144.186336 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -568.722411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.722411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025890 (E_RNA) where: Base-Base interactions energy: -412.101 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.004 local terms energy: -156.920502 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -564.238534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.238534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.550722 (E_RNA) where: Base-Base interactions energy: -423.610 where: short stacking energy: -156.793 Base-Backbone interact. energy: -0.004 local terms energy: -140.936720 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -48.518 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: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -562.904456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.904456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.469049 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.347 local terms energy: -141.956047 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -544.718835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.718835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.868588 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.044 local terms energy: -132.322532 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -616.581841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.581841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.685124 (E_RNA) where: Base-Base interactions energy: -446.464 where: short stacking energy: -171.637 Base-Backbone interact. energy: -0.000 local terms energy: -170.220951 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.124 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: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -609.515282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.515282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.623377 (E_RNA) where: Base-Base interactions energy: -443.410 where: short stacking energy: -171.830 Base-Backbone interact. energy: -0.003 local terms energy: -166.210851 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -51.234 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -600.792514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.792514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.072147 (E_RNA) where: Base-Base interactions energy: -443.293 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.002 local terms energy: -157.777604 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -47.943 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: 415 Temperature: 1.050000 Total energy: -594.049561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.049561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.404796 (E_RNA) where: Base-Base interactions energy: -443.186 where: short stacking energy: -170.614 Base-Backbone interact. energy: -0.829 local terms energy: -150.388867 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.381 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: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -588.764025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.764025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.126584 (E_RNA) where: Base-Base interactions energy: -432.639 where: short stacking energy: -167.542 Base-Backbone interact. energy: -0.001 local terms energy: -157.668924 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -576.391252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.391252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.916371 (E_RNA) where: Base-Base interactions energy: -423.888 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.005 local terms energy: -153.023370 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -49.097 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: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -575.794260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.794260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.006610 (E_RNA) where: Base-Base interactions energy: -433.963 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.002 local terms energy: -142.041481 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -50.013 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: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -551.099908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.099908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.536309 (E_RNA) where: Base-Base interactions energy: -406.535 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.326 local terms energy: -144.675125 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -48.862 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: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -553.573969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.573969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.058945 (E_RNA) where: Base-Base interactions energy: -412.980 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.162 local terms energy: -140.916003 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -46.502 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: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -554.159191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.159191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.478552 (E_RNA) where: Base-Base interactions energy: -430.192 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.002 local terms energy: -124.284948 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -9.006 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -612.237135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.237135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.342810 (E_RNA) where: Base-Base interactions energy: -447.907 where: short stacking energy: -171.481 Base-Backbone interact. energy: -0.006 local terms energy: -164.429386 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -48.661 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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -605.837401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.837401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.249800 (E_RNA) where: Base-Base interactions energy: -447.157 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.004 local terms energy: -159.088640 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -597.939568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.309681 (E_RNA) where: Base-Base interactions energy: -448.228 where: short stacking energy: -180.260 Base-Backbone interact. energy: -0.083 local terms energy: -149.998733 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -604.319570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.319570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.648438 (E_RNA) where: Base-Base interactions energy: -438.908 where: short stacking energy: -170.976 Base-Backbone interact. energy: -0.285 local terms energy: -165.455497 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -51.614 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: 8 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -575.913756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.913756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.106369 (E_RNA) where: Base-Base interactions energy: -423.450 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.004 local terms energy: -152.652119 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.274 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: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -581.545310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.218200 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.014 local terms energy: -141.369083 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -47.571 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -566.338356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.338356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.164675 (E_RNA) where: Base-Base interactions energy: -411.881 where: short stacking energy: -160.977 Base-Backbone interact. energy: -0.015 local terms energy: -155.306347 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -569.782441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.782441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.468900 (E_RNA) where: Base-Base interactions energy: -427.041 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.003 local terms energy: -143.424660 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -556.750968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.750968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.624344 (E_RNA) where: Base-Base interactions energy: -421.889 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.864 local terms energy: -134.870793 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -45.527 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -546.666964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.666964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168018 (E_RNA) where: Base-Base interactions energy: -413.428 where: short stacking energy: -150.650 Base-Backbone interact. energy: -0.078 local terms energy: -133.661148 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -46.616 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: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -614.334038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.334038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.369949 (E_RNA) where: Base-Base interactions energy: -456.144 where: short stacking energy: -175.576 Base-Backbone interact. energy: -0.000 local terms energy: -158.226007 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -609.676190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.676190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157841 (E_RNA) where: Base-Base interactions energy: -445.554 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.000 local terms energy: -164.603953 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -50.924 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: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -599.250405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.250405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.480582 (E_RNA) where: Base-Base interactions energy: -439.152 where: short stacking energy: -168.661 Base-Backbone interact. energy: -0.289 local terms energy: -160.039987 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -593.653739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.653739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.080880 (E_RNA) where: Base-Base interactions energy: -433.222 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.044 local terms energy: -160.815430 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -47.354 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: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -580.260018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.260018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.842494 (E_RNA) where: Base-Base interactions energy: -436.150 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.000 local terms energy: -144.691904 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -585.129920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.129920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559810 (E_RNA) where: Base-Base interactions energy: -432.527 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.000 local terms energy: -153.033005 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -49.492 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: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -562.927304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.927304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.613070 (E_RNA) where: Base-Base interactions energy: -412.027 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.299 local terms energy: -151.287344 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -568.713214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.713214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.457235 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -160.200 Base-Backbone interact. energy: -0.692 local terms energy: -146.756728 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -566.458319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.458319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.784699 (E_RNA) where: Base-Base interactions energy: -419.466 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.002 local terms energy: -147.316954 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -48.502 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: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -560.360810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.360810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.910042 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -157.667 Base-Backbone interact. energy: -0.011 local terms energy: -139.830210 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -49.023 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: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -610.837321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.837321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.931043 (E_RNA) where: Base-Base interactions energy: -447.860 where: short stacking energy: -172.929 Base-Backbone interact. energy: -0.006 local terms energy: -163.064954 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -608.335205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.335205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.602255 (E_RNA) where: Base-Base interactions energy: -443.367 where: short stacking energy: -170.499 Base-Backbone interact. energy: -0.166 local terms energy: -165.068590 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.298 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: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -597.293696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.293696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.551261 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.005 local terms energy: -162.221637 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -48.547 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: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -593.653868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.653868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.172579 (E_RNA) where: Base-Base interactions energy: -429.677 where: short stacking energy: -164.367 Base-Backbone interact. energy: -0.170 local terms energy: -164.325131 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -46.765 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -591.923928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.923928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.174448 (E_RNA) where: Base-Base interactions energy: -439.430 where: short stacking energy: -170.272 Base-Backbone interact. energy: -0.001 local terms energy: -152.743593 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -49.958 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: 418 Temperature: 1.150000 Total energy: -575.050848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.050848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.365757 (E_RNA) where: Base-Base interactions energy: -431.862 where: short stacking energy: -172.182 Base-Backbone interact. energy: -0.004 local terms energy: -143.499989 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -50.837 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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -572.044378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.044378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.448514 (E_RNA) where: Base-Base interactions energy: -420.395 where: short stacking energy: -157.828 Base-Backbone interact. energy: -0.006 local terms energy: -152.047832 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -49.571 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: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -558.756374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.756374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875760 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -154.296 Base-Backbone interact. energy: -0.327 local terms energy: -140.674721 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -561.045647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.045647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.362258 (E_RNA) where: Base-Base interactions energy: -414.108 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.279 local terms energy: -146.974304 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -555.380481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.380481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.145338 (E_RNA) where: Base-Base interactions energy: -413.658 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.002 local terms energy: -143.717099 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -619.114048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.114048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.443699 (E_RNA) where: Base-Base interactions energy: -454.106 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.300 local terms energy: -165.037736 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -50.913 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: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -616.672768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.672768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.909306 (E_RNA) where: Base-Base interactions energy: -448.713 where: short stacking energy: -177.018 Base-Backbone interact. energy: -0.000 local terms energy: -168.195727 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -592.867060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.867060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.941409 (E_RNA) where: Base-Base interactions energy: -440.301 where: short stacking energy: -169.619 Base-Backbone interact. energy: -0.000 local terms energy: -152.676935 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -595.711467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.711467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.140510 (E_RNA) where: Base-Base interactions energy: -438.667 where: short stacking energy: -172.128 Base-Backbone interact. energy: -0.000 local terms energy: -157.472842 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -49.604 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: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -602.631898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.631898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.802623 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.321 local terms energy: -166.968375 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -584.527942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.527942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837008 (E_RNA) where: Base-Base interactions energy: -431.287 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.000 local terms energy: -153.549722 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -576.962301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.962301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.624210 (E_RNA) where: Base-Base interactions energy: -427.719 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.001 local terms energy: -149.904652 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -49.778 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: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -561.127925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.127925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491422 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.002 local terms energy: -137.384035 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -574.374076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.374076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.322661 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -156.408 Base-Backbone interact. energy: -0.001 local terms energy: -153.832624 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -50.657 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: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -554.894924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.894924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.375704 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.128 local terms energy: -139.688484 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -610.673836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.673836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.799207 (E_RNA) where: Base-Base interactions energy: -446.263 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.001 local terms energy: -164.534938 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -33.429 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -608.807666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.807666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.278668 (E_RNA) where: Base-Base interactions energy: -451.164 where: short stacking energy: -174.048 Base-Backbone interact. energy: -0.159 local terms energy: -157.955121 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -596.833949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.833949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.055471 (E_RNA) where: Base-Base interactions energy: -444.595 where: short stacking energy: -171.445 Base-Backbone interact. energy: -0.004 local terms energy: -152.457226 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -49.717 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: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -589.115069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.115069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.287238 (E_RNA) where: Base-Base interactions energy: -443.875 where: short stacking energy: -169.721 Base-Backbone interact. energy: -0.123 local terms energy: -145.444390 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -590.877455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.877455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.162122 (E_RNA) where: Base-Base interactions energy: -434.956 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.001 local terms energy: -156.205285 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -49.146 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: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -587.342785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.342785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.609755 (E_RNA) where: Base-Base interactions energy: -433.784 where: short stacking energy: -167.011 Base-Backbone interact. energy: -0.003 local terms energy: -153.822075 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -34.411 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -48.922 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: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -569.298874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.435380 (E_RNA) where: Base-Base interactions energy: -427.363 where: short stacking energy: -167.082 Base-Backbone interact. energy: -0.158 local terms energy: -143.017742 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -556.590584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.590584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.063672 (E_RNA) where: Base-Base interactions energy: -414.428 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.024 local terms energy: -142.612106 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -47.696 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: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -561.200345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.200345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.722549 (E_RNA) where: Base-Base interactions energy: -420.638 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.002 local terms energy: -141.082737 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.857 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: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -555.383390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.383390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746583 (E_RNA) where: Base-Base interactions energy: -409.748 where: short stacking energy: -151.760 Base-Backbone interact. energy: -0.001 local terms energy: -145.996777 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -48.560 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: 1, replica: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -610.901001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.901001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.990202 (E_RNA) where: Base-Base interactions energy: -448.763 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.001 local terms energy: -162.226305 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -51.238 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: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -608.871647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.871647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.958515 (E_RNA) where: Base-Base interactions energy: -452.226 where: short stacking energy: -171.937 Base-Backbone interact. energy: -0.001 local terms energy: -156.731409 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -51.291 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: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -596.967010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.432367 (E_RNA) where: Base-Base interactions energy: -448.622 where: short stacking energy: -168.121 Base-Backbone interact. energy: -0.001 local terms energy: -148.878595 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -599.921348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.921348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.933596 (E_RNA) where: Base-Base interactions energy: -443.105 where: short stacking energy: -171.164 Base-Backbone interact. energy: -0.001 local terms energy: -156.827963 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -51.113 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: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -586.850749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.850749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.506088 (E_RNA) where: Base-Base interactions energy: -444.519 where: short stacking energy: -171.333 Base-Backbone interact. energy: -0.219 local terms energy: -145.450664 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -584.447372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.447372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.824358 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -163.402 Base-Backbone interact. energy: -0.005 local terms energy: -160.446498 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.779 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: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -577.233389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.233389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.380869 (E_RNA) where: Base-Base interactions energy: -434.085 where: short stacking energy: -164.110 Base-Backbone interact. energy: -0.011 local terms energy: -143.284684 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.898 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: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -560.408076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.408076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.205990 (E_RNA) where: Base-Base interactions energy: -409.938 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.001 local terms energy: -151.267302 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -49.614 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -557.107369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.107369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.488998 (E_RNA) where: Base-Base interactions energy: -413.571 where: short stacking energy: -162.930 Base-Backbone interact. energy: -0.013 local terms energy: -143.904960 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -46.574 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: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -566.843144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.843144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.535154 (E_RNA) where: Base-Base interactions energy: -426.318 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.001 local terms energy: -141.215674 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -44.884 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: 1, replica: 4 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -620.789474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.789474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.858276 (E_RNA) where: Base-Base interactions energy: -452.119 where: short stacking energy: -174.995 Base-Backbone interact. energy: -0.219 local terms energy: -168.519418 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -52.201 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -617.416189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.416189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.692781 (E_RNA) where: Base-Base interactions energy: -448.792 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.000 local terms energy: -168.900788 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -29.732 tors. eta vs tors. theta energy: -50.529 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: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -605.402576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.402576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.786580 (E_RNA) where: Base-Base interactions energy: -452.667 where: short stacking energy: -170.087 Base-Backbone interact. energy: -0.002 local terms energy: -153.117689 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -49.234 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: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -600.347405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.347405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.477772 (E_RNA) where: Base-Base interactions energy: -445.842 where: short stacking energy: -171.144 Base-Backbone interact. energy: -0.006 local terms energy: -154.630407 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -597.195005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.195005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.365636 (E_RNA) where: Base-Base interactions energy: -443.623 where: short stacking energy: -170.592 Base-Backbone interact. energy: -0.010 local terms energy: -153.732564 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -569.594713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.594713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.804101 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -161.565 Base-Backbone interact. energy: 0.128 local terms energy: -141.060933 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -45.297 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -568.917884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.917884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.171872 (E_RNA) where: Base-Base interactions energy: -424.265 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.019 local terms energy: -144.887434 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -565.089184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.089184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.373043 (E_RNA) where: Base-Base interactions energy: -425.291 where: short stacking energy: -164.741 Base-Backbone interact. energy: -0.001 local terms energy: -140.080695 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -49.458 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: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -558.902389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.902389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.163269 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -158.234 Base-Backbone interact. energy: -1.039 local terms energy: -140.893578 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -556.698958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.698958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.277323 (E_RNA) where: Base-Base interactions energy: -410.436 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.002 local terms energy: -146.838716 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -46.238 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: 1, replica: 4 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -609.672560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.672560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.898274 (E_RNA) where: Base-Base interactions energy: -451.278 where: short stacking energy: -175.667 Base-Backbone interact. energy: -0.014 local terms energy: -158.606869 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -50.939 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -609.329090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.329090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.538709 (E_RNA) where: Base-Base interactions energy: -450.628 where: short stacking energy: -173.886 Base-Backbone interact. energy: -0.001 local terms energy: -158.909727 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -51.130 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: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -607.584648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.584648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.700650 (E_RNA) where: Base-Base interactions energy: -454.059 where: short stacking energy: -174.061 Base-Backbone interact. energy: -0.001 local terms energy: -153.641067 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -588.036676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.036676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.160196 (E_RNA) where: Base-Base interactions energy: -429.991 where: short stacking energy: -161.005 Base-Backbone interact. energy: -0.043 local terms energy: -158.125718 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -48.390 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: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -571.064583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.064583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.438927 (E_RNA) where: Base-Base interactions energy: -428.828 where: short stacking energy: -161.302 Base-Backbone interact. energy: -0.001 local terms energy: -142.609564 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -45.078 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: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -588.797280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.797280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.866950 (E_RNA) where: Base-Base interactions energy: -435.630 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.008 local terms energy: -153.229044 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -572.483961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.483961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.030624 (E_RNA) where: Base-Base interactions energy: -429.714 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.007 local terms energy: -143.309492 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -47.543 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -571.663974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.663974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.891067 (E_RNA) where: Base-Base interactions energy: -432.853 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.020 local terms energy: -140.349740 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -556.542476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.542476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.205212 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -158.919 Base-Backbone interact. energy: 1.892 local terms energy: -145.008954 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -47.900 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: 10, replica: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -543.662974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.662974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.888316 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.222 local terms energy: -122.732838 where: bonds (distance) C4'-P energy: -7.210 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -46.503 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -616.805024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.805024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.906625 (E_RNA) where: Base-Base interactions energy: -453.606 where: short stacking energy: -174.755 Base-Backbone interact. energy: -0.001 local terms energy: -163.299816 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -604.029053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.029053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.106940 (E_RNA) where: Base-Base interactions energy: -452.711 where: short stacking energy: -172.310 Base-Backbone interact. energy: -0.003 local terms energy: -151.393238 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -46.487 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: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -596.985511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.985511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.265554 (E_RNA) where: Base-Base interactions energy: -432.877 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.436 local terms energy: -163.953021 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -50.662 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: 424 Temperature: 1.050000 Total energy: -601.588689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.588689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.977870 (E_RNA) where: Base-Base interactions energy: -437.531 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.578 local terms energy: -163.869514 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -50.694 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: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -591.693306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.693306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.041219 (E_RNA) where: Base-Base interactions energy: -436.084 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.001 local terms energy: -155.956207 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -48.686 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: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -580.214584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.214584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.350693 (E_RNA) where: Base-Base interactions energy: -424.913 where: short stacking energy: -163.332 Base-Backbone interact. energy: -0.166 local terms energy: -155.271472 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -46.681 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -579.248355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.248355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.518310 (E_RNA) where: Base-Base interactions energy: -428.039 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.005 local terms energy: -151.474235 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -49.415 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: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -557.801384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.801384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.454851 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -168.565 Base-Backbone interact. energy: -0.002 local terms energy: -139.994350 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -568.326591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.326591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.528204 (E_RNA) where: Base-Base interactions energy: -421.450 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.001 local terms energy: -147.077174 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -46.365 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: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -549.512927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.512927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.945011 (E_RNA) where: Base-Base interactions energy: -402.813 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.641 local terms energy: -146.491422 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -49.264 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: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -616.489216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.489216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.894659 (E_RNA) where: Base-Base interactions energy: -448.902 where: short stacking energy: -173.593 Base-Backbone interact. energy: -0.123 local terms energy: -167.869984 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -48.515 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: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -604.855936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.855936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.093715 (E_RNA) where: Base-Base interactions energy: -443.121 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.001 local terms energy: -161.971699 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -51.080 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -601.091141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.091141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.260805 (E_RNA) where: Base-Base interactions energy: -440.685 where: short stacking energy: -165.095 Base-Backbone interact. energy: -0.239 local terms energy: -160.337333 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -50.391 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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -591.437500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.437500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.761962 (E_RNA) where: Base-Base interactions energy: -431.796 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.361 local terms energy: -159.605199 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -50.519 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -593.934501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.934501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.159336 (E_RNA) where: Base-Base interactions energy: -440.860 where: short stacking energy: -165.497 Base-Backbone interact. energy: -0.575 local terms energy: -152.723921 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -49.566 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: 6 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -584.359897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.359897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.844531 (E_RNA) where: Base-Base interactions energy: -432.591 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.067 local terms energy: -152.186927 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -49.111 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: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -582.164437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.164437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.405111 (E_RNA) where: Base-Base interactions energy: -432.940 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.041 local terms energy: -149.423206 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -47.584 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: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -558.216984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.216984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.400798 (E_RNA) where: Base-Base interactions energy: -419.313 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.002 local terms energy: -139.085888 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -548.887868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.887868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.256321 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.029 local terms energy: -135.689529 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -559.554455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.554455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.008460 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.043 local terms energy: -146.281428 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -48.580 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -620.919168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.919168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.243772 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -174.163 Base-Backbone interact. energy: -0.000 local terms energy: -172.050096 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -26.171 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -601.731911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.731911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.105609 (E_RNA) where: Base-Base interactions energy: -448.959 where: short stacking energy: -167.185 Base-Backbone interact. energy: -0.291 local terms energy: -153.149129 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -601.785976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.896941 (E_RNA) where: Base-Base interactions energy: -438.197 where: short stacking energy: -170.722 Base-Backbone interact. energy: -0.211 local terms energy: -163.488689 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -22.075 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -589.686675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.686675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.724204 (E_RNA) where: Base-Base interactions energy: -445.298 where: short stacking energy: -171.452 Base-Backbone interact. energy: -0.041 local terms energy: -144.384645 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -50.534 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -592.027137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.027137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.235280 (E_RNA) where: Base-Base interactions energy: -437.846 where: short stacking energy: -168.672 Base-Backbone interact. energy: -0.004 local terms energy: -154.385390 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -48.004 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -586.384325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.791983 (E_RNA) where: Base-Base interactions energy: -435.226 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.305 local terms energy: -151.261376 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -49.473 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: 7 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -570.912937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.912937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.300412 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -164.135 Base-Backbone interact. energy: -0.001 local terms energy: -136.620443 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -571.409943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.409943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.944424 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.001 local terms energy: -149.465838 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -47.493 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: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -566.135048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.135048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.293266 (E_RNA) where: Base-Base interactions energy: -416.225 where: short stacking energy: -158.751 Base-Backbone interact. energy: -0.011 local terms energy: -150.056686 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -551.872451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.872451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.418319 (E_RNA) where: Base-Base interactions energy: -406.499 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.004 local terms energy: -145.915815 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -47.532 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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -622.766315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.766315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.351207 (E_RNA) where: Base-Base interactions energy: -450.386 where: short stacking energy: -177.062 Base-Backbone interact. energy: -0.003 local terms energy: -172.962888 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -614.047428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.047428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.347804 (E_RNA) where: Base-Base interactions energy: -452.253 where: short stacking energy: -173.657 Base-Backbone interact. energy: -0.009 local terms energy: -162.085457 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.020 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: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -605.443645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.443645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.621109 (E_RNA) where: Base-Base interactions energy: -445.111 where: short stacking energy: -174.821 Base-Backbone interact. energy: -0.004 local terms energy: -160.506328 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -51.389 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -590.127414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.303489 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -170.489 Base-Backbone interact. energy: -0.241 local terms energy: -150.769360 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -593.923975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.923975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.115195 (E_RNA) where: Base-Base interactions energy: -438.182 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.001 local terms energy: -155.932678 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -49.169 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: 7 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -574.738189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.738189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.063574 (E_RNA) where: Base-Base interactions energy: -429.814 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.001 local terms energy: -145.248577 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -47.799 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: 427 Temperature: 1.200000 Total energy: -578.282425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.282425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.478102 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.001 local terms energy: -160.004003 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -52.167 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: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -568.585163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.585163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.473072 (E_RNA) where: Base-Base interactions energy: -419.748 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.001 local terms energy: -149.723734 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -564.352872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.352872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.819830 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -159.879 Base-Backbone interact. energy: -0.211 local terms energy: -145.454027 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -47.783 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -557.856375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.856375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.790120 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.045 local terms energy: -145.079529 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -614.312290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.312290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.540649 (E_RNA) where: Base-Base interactions energy: -449.322 where: short stacking energy: -168.921 Base-Backbone interact. energy: -0.294 local terms energy: -164.924112 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -51.364 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: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -617.789504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.789504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.004457 (E_RNA) where: Base-Base interactions energy: -452.747 where: short stacking energy: -172.676 Base-Backbone interact. energy: -0.000 local terms energy: -165.257135 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -51.155 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: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -601.124424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.124424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.665665 (E_RNA) where: Base-Base interactions energy: -445.722 where: short stacking energy: -170.924 Base-Backbone interact. energy: -0.282 local terms energy: -156.297179 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -598.841537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.841537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.846662 (E_RNA) where: Base-Base interactions energy: -437.874 where: short stacking energy: -166.357 Base-Backbone interact. energy: -0.000 local terms energy: -162.813003 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -587.251651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.251651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.532102 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.003 local terms energy: -159.112426 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.584 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: 428 Temperature: 1.150000 Total energy: -585.722079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.722079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.255671 (E_RNA) where: Base-Base interactions energy: -441.249 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.289 local terms energy: -144.717214 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -49.412 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: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -581.327933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.327933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.736724 (E_RNA) where: Base-Base interactions energy: -429.260 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.001 local terms energy: -152.474966 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -574.720395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.720395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.269271 (E_RNA) where: Base-Base interactions energy: -430.404 where: short stacking energy: -163.638 Base-Backbone interact. energy: -0.000 local terms energy: -144.864533 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -46.511 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: 428 Temperature: 1.300000 Total energy: -550.239596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.239596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.901334 (E_RNA) where: Base-Base interactions energy: -409.829 where: short stacking energy: -151.873 Base-Backbone interact. energy: 0.277 local terms energy: -141.718442 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -554.755405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.755405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.372655 (E_RNA) where: Base-Base interactions energy: -409.493 where: short stacking energy: -151.508 Base-Backbone interact. energy: -0.001 local terms energy: -145.878614 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -45.526 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -614.496775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.496775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.691813 (E_RNA) where: Base-Base interactions energy: -448.044 where: short stacking energy: -174.837 Base-Backbone interact. energy: -0.124 local terms energy: -166.523600 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -48.859 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: 2 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -609.289278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.289278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.569386 (E_RNA) where: Base-Base interactions energy: -458.642 where: short stacking energy: -177.532 Base-Backbone interact. energy: -0.001 local terms energy: -150.926028 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.228 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: 429 Temperature: 1.000000 Total energy: -598.600387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941160 (E_RNA) where: Base-Base interactions energy: -440.131 where: short stacking energy: -167.729 Base-Backbone interact. energy: -0.002 local terms energy: -158.808116 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -51.248 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: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -593.951355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.951355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.388955 (E_RNA) where: Base-Base interactions energy: -433.568 where: short stacking energy: -174.280 Base-Backbone interact. energy: -0.633 local terms energy: -160.188259 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -50.453 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: 429 Temperature: 1.100000 Total energy: -587.013208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.362793 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.289 local terms energy: -159.363034 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -49.734 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: 429 Temperature: 1.150000 Total energy: -589.777664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.920953 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.042 local terms energy: -155.516515 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -572.302421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.302421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.499350 (E_RNA) where: Base-Base interactions energy: -427.487 where: short stacking energy: -167.269 Base-Backbone interact. energy: -0.001 local terms energy: -145.011371 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -552.654833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.654833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.979530 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.004 local terms energy: -126.863043 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -46.103 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: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -559.183038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.183038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.593785 (E_RNA) where: Base-Base interactions energy: -421.189 where: short stacking energy: -156.967 Base-Backbone interact. energy: -0.016 local terms energy: -140.087312 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -45.359 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -561.066432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.066432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395711 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.156 local terms energy: -149.092010 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -46.843 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -619.233848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.233848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.736276 (E_RNA) where: Base-Base interactions energy: -446.165 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.000 local terms energy: -173.571335 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -49.817 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: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -610.308976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.308976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.476030 (E_RNA) where: Base-Base interactions energy: -443.441 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.590 local terms energy: -166.444794 where: bonds (distance) C4'-P energy: -32.550 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.627 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -605.959051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.959051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.306568 (E_RNA) where: Base-Base interactions energy: -446.382 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.001 local terms energy: -159.923550 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -50.606 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: 430 Temperature: 1.050000 Total energy: -603.633448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.633448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.146424 (E_RNA) where: Base-Base interactions energy: -443.561 where: short stacking energy: -172.651 Base-Backbone interact. energy: -0.048 local terms energy: -160.537206 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -49.882 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: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -588.590300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.590300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.822147 (E_RNA) where: Base-Base interactions energy: -428.928 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.240 local terms energy: -159.925543 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -588.188985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.188985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.409930 (E_RNA) where: Base-Base interactions energy: -437.283 where: short stacking energy: -164.474 Base-Backbone interact. energy: -0.008 local terms energy: -151.118670 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -580.210669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.210669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.359486 (E_RNA) where: Base-Base interactions energy: -432.823 where: short stacking energy: -163.645 Base-Backbone interact. energy: -0.001 local terms energy: -147.572813 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -574.768443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.768443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062506 (E_RNA) where: Base-Base interactions energy: -422.309 where: short stacking energy: -160.645 Base-Backbone interact. energy: -0.001 local terms energy: -152.753272 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -49.855 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: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -566.162588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.162588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.477375 (E_RNA) where: Base-Base interactions energy: -426.745 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.004 local terms energy: -139.728752 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -549.213011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.213011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.539504 (E_RNA) where: Base-Base interactions energy: -407.999 where: short stacking energy: -151.300 Base-Backbone interact. energy: 0.023 local terms energy: -141.563744 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -620.520818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.520818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.008665 (E_RNA) where: Base-Base interactions energy: -457.881 where: short stacking energy: -174.931 Base-Backbone interact. energy: -0.000 local terms energy: -163.127832 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -28.681 tors. eta vs tors. theta energy: -50.878 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: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -603.541718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.541718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.922277 (E_RNA) where: Base-Base interactions energy: -448.977 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.041 local terms energy: -155.762756 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.859 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -600.321670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.321670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.653907 (E_RNA) where: Base-Base interactions energy: -437.908 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.334 local terms energy: -162.412047 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -51.650 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: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -597.422747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.422747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.825787 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -167.712 Base-Backbone interact. energy: -0.007 local terms energy: -163.717757 where: bonds (distance) C4'-P energy: -29.502 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -51.422 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -595.030675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.030675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.430966 (E_RNA) where: Base-Base interactions energy: -443.520 where: short stacking energy: -171.250 Base-Backbone interact. energy: -0.006 local terms energy: -151.905248 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -587.351103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.351103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.533632 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.013 local terms energy: -152.049394 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -578.173438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.173438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.362871 (E_RNA) where: Base-Base interactions energy: -419.867 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.290 local terms energy: -158.206180 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -49.358 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -571.439142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.439142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.763385 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -162.897 Base-Backbone interact. energy: -0.026 local terms energy: -143.319996 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -48.356 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: 9, replica: 3 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -568.496446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.496446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.859592 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -156.118 Base-Backbone interact. energy: -0.001 local terms energy: -149.199031 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -530.700411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.700411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.097909 (E_RNA) where: Base-Base interactions energy: -407.500 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.028 local terms energy: -124.168962 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -612.683793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.683793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.892643 (E_RNA) where: Base-Base interactions energy: -452.209 where: short stacking energy: -175.499 Base-Backbone interact. energy: -0.001 local terms energy: -160.682035 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -606.614499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.614499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.718555 (E_RNA) where: Base-Base interactions energy: -444.179 where: short stacking energy: -169.099 Base-Backbone interact. energy: -0.009 local terms energy: -162.531044 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -48.997 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: 4 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -596.922812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.922812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122599 (E_RNA) where: Base-Base interactions energy: -442.965 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.042 local terms energy: -154.115648 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -46.859 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: 432 Temperature: 1.050000 Total energy: -593.379548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.379548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.705677 (E_RNA) where: Base-Base interactions energy: -436.637 where: short stacking energy: -170.326 Base-Backbone interact. energy: -0.001 local terms energy: -157.067690 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -51.046 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: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -598.205281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.205281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.789228 (E_RNA) where: Base-Base interactions energy: -433.912 where: short stacking energy: -171.526 Base-Backbone interact. energy: -0.088 local terms energy: -164.789824 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -28.072 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -578.041371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.041371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.183662 (E_RNA) where: Base-Base interactions energy: -435.163 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.010 local terms energy: -143.042347 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -575.873283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.873283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.516084 (E_RNA) where: Base-Base interactions energy: -421.902 where: short stacking energy: -156.772 Base-Backbone interact. energy: -0.083 local terms energy: -154.530994 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -46.663 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: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -564.593996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.593996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.803114 (E_RNA) where: Base-Base interactions energy: -425.492 where: short stacking energy: -164.242 Base-Backbone interact. energy: -0.001 local terms energy: -139.310132 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -551.964226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.964226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.802619 (E_RNA) where: Base-Base interactions energy: -422.652 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.019 local terms energy: -130.131393 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -47.236 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: 10, replica: 3 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -546.734351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.734351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.135015 (E_RNA) where: Base-Base interactions energy: -410.401 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.005 local terms energy: -136.728694 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -622.010933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.010933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.345974 (E_RNA) where: Base-Base interactions energy: -450.354 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.001 local terms energy: -171.991724 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -27.826 tors. eta vs tors. theta energy: -48.822 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: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -602.677451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.677451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.894623 (E_RNA) where: Base-Base interactions energy: -441.314 where: short stacking energy: -170.452 Base-Backbone interact. energy: -0.041 local terms energy: -161.539660 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -48.548 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: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -600.465709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.465709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.902127 (E_RNA) where: Base-Base interactions energy: -433.083 where: short stacking energy: -167.287 Base-Backbone interact. energy: -0.000 local terms energy: -167.818581 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -49.827 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: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -597.336360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.336360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.531541 (E_RNA) where: Base-Base interactions energy: -442.937 where: short stacking energy: -169.763 Base-Backbone interact. energy: -0.062 local terms energy: -154.532456 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -593.049903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.049903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.194439 (E_RNA) where: Base-Base interactions energy: -443.581 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.163 local terms energy: -150.567201 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -580.057876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.057876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.360963 (E_RNA) where: Base-Base interactions energy: -430.426 where: short stacking energy: -162.535 Base-Backbone interact. energy: -0.486 local terms energy: -149.448590 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -571.396983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.396983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.632181 (E_RNA) where: Base-Base interactions energy: -438.208 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.001 local terms energy: -133.423670 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.284 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: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -575.790860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.790860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.066776 (E_RNA) where: Base-Base interactions energy: -436.998 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.213 local terms energy: -139.121581 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -549.271689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.271689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.562471 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.003 local terms energy: -140.624970 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -547.373346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.736110 (E_RNA) where: Base-Base interactions energy: -406.841 where: short stacking energy: -154.082 Base-Backbone interact. energy: -0.010 local terms energy: -140.884961 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -47.092 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -607.620812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.620812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.969065 (E_RNA) where: Base-Base interactions energy: -437.424 where: short stacking energy: -170.670 Base-Backbone interact. energy: -0.124 local terms energy: -171.116091 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -605.304366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.304366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.378216 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -167.879 Base-Backbone interact. energy: -0.781 local terms energy: -166.929781 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.256 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -598.584303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.584303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.898255 (E_RNA) where: Base-Base interactions energy: -437.643 where: short stacking energy: -171.413 Base-Backbone interact. energy: -0.004 local terms energy: -161.251003 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -49.451 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: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -598.954739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.954739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.134762 (E_RNA) where: Base-Base interactions energy: -451.835 where: short stacking energy: -170.132 Base-Backbone interact. energy: -0.240 local terms energy: -147.060085 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -594.649282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.649282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.112326 (E_RNA) where: Base-Base interactions energy: -435.559 where: short stacking energy: -168.552 Base-Backbone interact. energy: -0.001 local terms energy: -159.552460 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -50.198 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: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -581.259518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.259518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.707590 (E_RNA) where: Base-Base interactions energy: -428.794 where: short stacking energy: -161.366 Base-Backbone interact. energy: -0.001 local terms energy: -153.272511 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -577.344842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.344842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409889 (E_RNA) where: Base-Base interactions energy: -433.566 where: short stacking energy: -169.586 Base-Backbone interact. energy: -0.166 local terms energy: -144.674975 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -566.134530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.134530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.608271 (E_RNA) where: Base-Base interactions energy: -415.189 where: short stacking energy: -153.765 Base-Backbone interact. energy: -0.001 local terms energy: -151.418538 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -48.031 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: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -566.252799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.252799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282965 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.122 local terms energy: -152.236216 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.048 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: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -545.455910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.455910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.978943 (E_RNA) where: Base-Base interactions energy: -406.262 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.123 local terms energy: -139.594328 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -604.413443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.413443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.703243 (E_RNA) where: Base-Base interactions energy: -450.569 where: short stacking energy: -173.067 Base-Backbone interact. energy: -0.000 local terms energy: -155.725269 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -50.954 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -606.449920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.449920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.657767 (E_RNA) where: Base-Base interactions energy: -447.164 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.289 local terms energy: -159.205411 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.429 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -604.583009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.583009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.797171 (E_RNA) where: Base-Base interactions energy: -439.023 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.167 local terms energy: -165.606865 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.258 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -590.635382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.635382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.988982 (E_RNA) where: Base-Base interactions energy: -444.598 where: short stacking energy: -171.322 Base-Backbone interact. energy: -0.008 local terms energy: -146.383331 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.515 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: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -580.068560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.068560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.350001 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.042 local terms energy: -155.905846 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -49.830 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: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -580.022555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.022555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.396630 (E_RNA) where: Base-Base interactions energy: -434.787 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.001 local terms energy: -145.608363 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -573.391125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.391125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.770628 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -166.537 Base-Backbone interact. energy: -0.013 local terms energy: -144.833019 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -568.711397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.711397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.385613 (E_RNA) where: Base-Base interactions energy: -431.902 where: short stacking energy: -167.233 Base-Backbone interact. energy: -0.004 local terms energy: -137.480308 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -48.592 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: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -564.426496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.426496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.529718 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.001 local terms energy: -142.424240 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -46.954 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: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -558.685703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.180445 (E_RNA) where: Base-Base interactions energy: -413.247 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.620 local terms energy: -145.313354 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -615.203981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.203981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.460568 (E_RNA) where: Base-Base interactions energy: -449.924 where: short stacking energy: -172.628 Base-Backbone interact. energy: -0.004 local terms energy: -165.532479 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -611.136438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.136438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.364754 (E_RNA) where: Base-Base interactions energy: -447.572 where: short stacking energy: -173.566 Base-Backbone interact. energy: -0.218 local terms energy: -163.575147 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -52.113 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -607.783195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.783195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.156070 (E_RNA) where: Base-Base interactions energy: -447.653 where: short stacking energy: -173.627 Base-Backbone interact. energy: -0.278 local terms energy: -160.224560 where: bonds (distance) C4'-P energy: -33.574 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -48.737 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: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -595.346170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.346170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.526279 (E_RNA) where: Base-Base interactions energy: -444.023 where: short stacking energy: -170.745 Base-Backbone interact. energy: -0.000 local terms energy: -151.502558 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.904 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: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -591.459659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.459659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.972383 (E_RNA) where: Base-Base interactions energy: -438.009 where: short stacking energy: -166.397 Base-Backbone interact. energy: 3.481 local terms energy: -157.444687 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -47.457 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: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -571.348855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.348855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.876805 (E_RNA) where: Base-Base interactions energy: -421.147 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.055 local terms energy: -150.675391 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -47.837 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: 436 Temperature: 1.200000 Total energy: -582.329045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.329045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.539481 (E_RNA) where: Base-Base interactions energy: -439.032 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.001 local terms energy: -146.445474 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.939 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -567.024401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.339035 (E_RNA) where: Base-Base interactions energy: -421.229 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.001 local terms energy: -146.109172 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -557.669475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.669475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121510 (E_RNA) where: Base-Base interactions energy: -423.149 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.002 local terms energy: -134.970723 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -47.969 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: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -547.950238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.950238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.561123 (E_RNA) where: Base-Base interactions energy: -413.284 where: short stacking energy: -158.164 Base-Backbone interact. energy: -0.179 local terms energy: -135.098407 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -48.173 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: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -615.597122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.597122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.692239 (E_RNA) where: Base-Base interactions energy: -452.871 where: short stacking energy: -176.549 Base-Backbone interact. energy: -0.205 local terms energy: -162.616121 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -601.749884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.749884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.914076 (E_RNA) where: Base-Base interactions energy: -450.906 where: short stacking energy: -174.298 Base-Backbone interact. energy: -0.042 local terms energy: -150.965340 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -49.349 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: 437 Temperature: 1.000000 Total energy: -604.900263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.988922 (E_RNA) where: Base-Base interactions energy: -440.017 where: short stacking energy: -167.151 Base-Backbone interact. energy: -0.002 local terms energy: -164.970058 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -598.063950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.063950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.266243 (E_RNA) where: Base-Base interactions energy: -435.008 where: short stacking energy: -163.250 Base-Backbone interact. energy: 1.196 local terms energy: -164.454007 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -599.302769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.302769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.424150 (E_RNA) where: Base-Base interactions energy: -433.671 where: short stacking energy: -170.733 Base-Backbone interact. energy: -0.000 local terms energy: -165.752722 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -35.796 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -577.375710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.510003 (E_RNA) where: Base-Base interactions energy: -428.095 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.162 local terms energy: -149.252792 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -584.099114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.099114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.549098 (E_RNA) where: Base-Base interactions energy: -434.203 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.001 local terms energy: -151.644431 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -576.462586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.462586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.785163 (E_RNA) where: Base-Base interactions energy: -419.612 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.077 local terms energy: -157.095699 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -554.816776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.816776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.707674 (E_RNA) where: Base-Base interactions energy: -412.317 where: short stacking energy: -158.760 Base-Backbone interact. energy: -0.001 local terms energy: -143.389113 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -561.322768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.322768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.489466 (E_RNA) where: Base-Base interactions energy: -423.955 where: short stacking energy: -164.813 Base-Backbone interact. energy: 3.068 local terms energy: -140.603293 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -608.825589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.825589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.017368 (E_RNA) where: Base-Base interactions energy: -447.589 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.011 local terms energy: -161.417238 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -609.918066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.918066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.104124 (E_RNA) where: Base-Base interactions energy: -452.266 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.630 local terms energy: -157.207828 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.172 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: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -601.730102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.730102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.913839 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -167.039 Base-Backbone interact. energy: -0.000 local terms energy: -162.519574 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -589.432185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.432185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.530313 (E_RNA) where: Base-Base interactions energy: -430.815 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.290 local terms energy: -158.425853 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -50.118 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -584.621310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.621310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.085170 (E_RNA) where: Base-Base interactions energy: -437.518 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.006 local terms energy: -147.561834 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -586.013561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.013561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.447154 (E_RNA) where: Base-Base interactions energy: -432.116 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.005 local terms energy: -154.325718 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -48.800 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: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -577.998207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.998207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.310222 (E_RNA) where: Base-Base interactions energy: -425.800 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.002 local terms energy: -152.733462 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -590.097808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.097808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.455462 (E_RNA) where: Base-Base interactions energy: -432.481 where: short stacking energy: -170.291 Base-Backbone interact. energy: -0.042 local terms energy: -157.933337 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -49.219 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: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -560.783021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.783021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953017 (E_RNA) where: Base-Base interactions energy: -418.646 where: short stacking energy: -160.519 Base-Backbone interact. energy: -0.000 local terms energy: -142.738349 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -558.310332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.310332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.727181 (E_RNA) where: Base-Base interactions energy: -410.622 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.003 local terms energy: -148.102144 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -48.158 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: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -613.022669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.022669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.557988 (E_RNA) where: Base-Base interactions energy: -444.293 where: short stacking energy: -170.074 Base-Backbone interact. energy: -0.002 local terms energy: -169.262679 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -29.247 tors. eta vs tors. theta energy: -50.824 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: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -604.151069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.151069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351666 (E_RNA) where: Base-Base interactions energy: -451.855 where: short stacking energy: -174.124 Base-Backbone interact. energy: -0.003 local terms energy: -156.602790 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -598.835884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.835884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.299829 (E_RNA) where: Base-Base interactions energy: -434.510 where: short stacking energy: -169.161 Base-Backbone interact. energy: -0.924 local terms energy: -163.865659 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -48.668 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: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -598.005517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.005517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.561939 (E_RNA) where: Base-Base interactions energy: -443.398 where: short stacking energy: -172.855 Base-Backbone interact. energy: -0.003 local terms energy: -155.161640 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -49.406 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -579.559881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.559881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.924665 (E_RNA) where: Base-Base interactions energy: -432.562 where: short stacking energy: -165.049 Base-Backbone interact. energy: -0.009 local terms energy: -147.353320 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -47.198 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: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -595.871326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.310135 (E_RNA) where: Base-Base interactions energy: -444.336 where: short stacking energy: -170.016 Base-Backbone interact. energy: -0.011 local terms energy: -151.962872 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -51.259 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -581.378106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.378106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636793 (E_RNA) where: Base-Base interactions energy: -431.733 where: short stacking energy: -166.624 Base-Backbone interact. energy: -0.360 local terms energy: -151.239569 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -572.514813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.514813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.910851 (E_RNA) where: Base-Base interactions energy: -429.834 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.361 local terms energy: -142.716531 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -49.941 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: 439 Temperature: 1.300000 Total energy: -566.699216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.699216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.199273 (E_RNA) where: Base-Base interactions energy: -430.872 where: short stacking energy: -168.426 Base-Backbone interact. energy: -0.587 local terms energy: -135.739729 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -49.250 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -556.487229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.487229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642228 (E_RNA) where: Base-Base interactions energy: -417.449 where: short stacking energy: -150.605 Base-Backbone interact. energy: -0.056 local terms energy: -139.136884 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -618.245725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.245725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.521434 (E_RNA) where: Base-Base interactions energy: -444.196 where: short stacking energy: -171.760 Base-Backbone interact. energy: -0.001 local terms energy: -174.398402 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -32.389 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -604.960639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.960639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.198860 (E_RNA) where: Base-Base interactions energy: -443.681 where: short stacking energy: -170.300 Base-Backbone interact. energy: -0.050 local terms energy: -163.983342 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -603.510719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.510719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.924203 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.002 local terms energy: -162.705216 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -595.292788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.292788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.525178 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -166.358 Base-Backbone interact. energy: -0.006 local terms energy: -155.306177 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.209 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: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -591.032891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.032891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.089377 (E_RNA) where: Base-Base interactions energy: -443.184 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.001 local terms energy: -147.904087 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -584.471465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.471465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.183649 (E_RNA) where: Base-Base interactions energy: -422.924 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.004 local terms energy: -162.255943 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.679 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: 1 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -587.293035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.293035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.384910 (E_RNA) where: Base-Base interactions energy: -443.127 where: short stacking energy: -171.313 Base-Backbone interact. energy: -0.949 local terms energy: -144.307651 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -561.946122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.946122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.152873 (E_RNA) where: Base-Base interactions energy: -423.582 where: short stacking energy: -159.443 Base-Backbone interact. energy: -0.013 local terms energy: -138.557527 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -43.296 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: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -557.592352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.156165 (E_RNA) where: Base-Base interactions energy: -417.056 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.002 local terms energy: -142.082637 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -561.462504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.462504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.813703 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -162.367 Base-Backbone interact. energy: -0.004 local terms energy: -136.340155 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -50.278 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: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -616.158238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.158238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.279100 (E_RNA) where: Base-Base interactions energy: -453.921 where: short stacking energy: -175.018 Base-Backbone interact. energy: -0.011 local terms energy: -162.452947 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -603.088440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.088440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.182403 (E_RNA) where: Base-Base interactions energy: -445.876 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.577 local terms energy: -156.729174 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -50.386 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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -594.119515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.119515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.494802 (E_RNA) where: Base-Base interactions energy: -442.248 where: short stacking energy: -171.618 Base-Backbone interact. energy: -0.042 local terms energy: -152.541071 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -48.958 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -583.610871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.610871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.813136 (E_RNA) where: Base-Base interactions energy: -424.852 where: short stacking energy: -162.382 Base-Backbone interact. energy: -0.291 local terms energy: -158.669976 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -596.350589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.350589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.636889 (E_RNA) where: Base-Base interactions energy: -438.043 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.001 local terms energy: -158.592471 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -49.915 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: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -587.767660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.767660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.118714 (E_RNA) where: Base-Base interactions energy: -424.423 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.000 local terms energy: -163.695234 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -51.364 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: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -579.441725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.441725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.710734 (E_RNA) where: Base-Base interactions energy: -431.690 where: short stacking energy: -163.843 Base-Backbone interact. energy: -0.001 local terms energy: -148.019982 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -573.010904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.010904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010904 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.006 local terms energy: -152.893652 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -49.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -565.111009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.267248 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.127 local terms energy: -135.626055 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -559.080592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.080592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.909854 (E_RNA) where: Base-Base interactions energy: -398.354 where: short stacking energy: -153.696 Base-Backbone interact. energy: -0.002 local terms energy: -161.553408 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -618.291670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.291670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.580445 (E_RNA) where: Base-Base interactions energy: -452.742 where: short stacking energy: -174.363 Base-Backbone interact. energy: -0.001 local terms energy: -165.837765 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -51.076 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: 2, replica: 5 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -608.675553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.675553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.065192 (E_RNA) where: Base-Base interactions energy: -446.044 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.001 local terms energy: -163.184341 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -595.517060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.517060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.803822 (E_RNA) where: Base-Base interactions energy: -440.367 where: short stacking energy: -168.866 Base-Backbone interact. energy: -0.001 local terms energy: -156.250691 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -595.337596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.337596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.622581 (E_RNA) where: Base-Base interactions energy: -439.803 where: short stacking energy: -170.246 Base-Backbone interact. energy: -0.002 local terms energy: -155.844273 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -595.330501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.593962 (E_RNA) where: Base-Base interactions energy: -441.582 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.003 local terms energy: -154.170588 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.263 (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: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -584.598060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.598060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.755749 (E_RNA) where: Base-Base interactions energy: -429.307 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.001 local terms energy: -155.561865 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -575.648758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.648758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098034 (E_RNA) where: Base-Base interactions energy: -425.490 where: short stacking energy: -162.009 Base-Backbone interact. energy: -0.002 local terms energy: -150.605620 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.941 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: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -563.788048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.788048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.974685 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.003 local terms energy: -147.912022 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -48.633 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: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -557.380470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.380470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.746107 (E_RNA) where: Base-Base interactions energy: -417.228 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.003 local terms energy: -140.515281 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -46.828 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -548.324980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.324980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923753 (E_RNA) where: Base-Base interactions energy: -421.859 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.005 local terms energy: -127.058867 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -621.799905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.799905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.915624 (E_RNA) where: Base-Base interactions energy: -455.695 where: short stacking energy: -172.835 Base-Backbone interact. energy: -0.002 local terms energy: -166.218162 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -27.189 tors. eta vs tors. theta energy: -49.632 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: 5 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -608.628975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.628975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.705531 (E_RNA) where: Base-Base interactions energy: -450.340 where: short stacking energy: -175.308 Base-Backbone interact. energy: -0.005 local terms energy: -159.531466 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -596.873277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.873277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120260 (E_RNA) where: Base-Base interactions energy: -438.422 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.000 local terms energy: -158.697607 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.631 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: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -592.284384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.284384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.630492 (E_RNA) where: Base-Base interactions energy: -441.945 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.005 local terms energy: -151.046280 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.346 (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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -591.936411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.936411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.007534 (E_RNA) where: Base-Base interactions energy: -436.022 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.003 local terms energy: -156.860018 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -578.546748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.546748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.743816 (E_RNA) where: Base-Base interactions energy: -423.249 where: short stacking energy: -167.228 Base-Backbone interact. energy: -0.014 local terms energy: -155.481386 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -565.007914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.007914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.200762 (E_RNA) where: Base-Base interactions energy: -418.249 where: short stacking energy: -157.130 Base-Backbone interact. energy: -0.047 local terms energy: -146.904851 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -46.807 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: 8, replica: 10 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -570.279686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.279686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.463942 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.001 local terms energy: -144.911161 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -561.452286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.745581 (E_RNA) where: Base-Base interactions energy: -417.426 where: short stacking energy: -158.542 Base-Backbone interact. energy: -0.579 local terms energy: -143.741269 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -47.595 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: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -537.825744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.825744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.207695 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -149.434 Base-Backbone interact. energy: -0.048 local terms energy: -144.736795 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 1.382 (S_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: 444 Temperature: 0.900000 Total energy: -617.213074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.213074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.311511 (E_RNA) where: Base-Base interactions energy: -454.982 where: short stacking energy: -175.779 Base-Backbone interact. energy: -0.041 local terms energy: -162.615245 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -611.154299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.154299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.355041 (E_RNA) where: Base-Base interactions energy: -449.732 where: short stacking energy: -170.914 Base-Backbone interact. energy: -0.000 local terms energy: -161.622893 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -49.595 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: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -599.676904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.676904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.037742 (E_RNA) where: Base-Base interactions energy: -441.696 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.001 local terms energy: -158.341581 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -48.602 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -599.408439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.408439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.607180 (E_RNA) where: Base-Base interactions energy: -444.109 where: short stacking energy: -168.052 Base-Backbone interact. energy: -0.001 local terms energy: -157.080877 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.199 (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: 444 Temperature: 1.100000 Total energy: -585.953950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.953950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145431 (E_RNA) where: Base-Base interactions energy: -436.654 where: short stacking energy: -167.777 Base-Backbone interact. energy: -0.008 local terms energy: -149.483776 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -50.501 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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -580.074642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.074642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.417218 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.004 local terms energy: -142.393428 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.245 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -576.006183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.006183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.337747 (E_RNA) where: Base-Base interactions energy: -440.606 where: short stacking energy: -169.854 Base-Backbone interact. energy: -0.007 local terms energy: -136.008483 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -562.342087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.671821 (E_RNA) where: Base-Base interactions energy: -417.372 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.001 local terms energy: -149.154495 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.856 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -549.604689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.604689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.804418 (E_RNA) where: Base-Base interactions energy: -416.128 where: short stacking energy: -153.471 Base-Backbone interact. energy: -0.252 local terms energy: -134.446568 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -47.536 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -548.196688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.196688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.638215 (E_RNA) where: Base-Base interactions energy: -403.927 where: short stacking energy: -154.917 Base-Backbone interact. energy: -0.044 local terms energy: -144.666905 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.382 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: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -617.786330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.786330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.842588 (E_RNA) where: Base-Base interactions energy: -455.380 where: short stacking energy: -176.714 Base-Backbone interact. energy: -0.002 local terms energy: -163.007200 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -605.529139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.529139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.862737 (E_RNA) where: Base-Base interactions energy: -446.972 where: short stacking energy: -176.725 Base-Backbone interact. energy: -0.044 local terms energy: -158.846937 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -595.387353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.387353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.574360 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -167.850 Base-Backbone interact. energy: -0.004 local terms energy: -156.264635 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -49.457 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: 4, replica: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -598.418172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.418172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.652826 (E_RNA) where: Base-Base interactions energy: -442.618 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.122 local terms energy: -155.913581 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -50.169 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: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -589.590386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.590386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.065378 (E_RNA) where: Base-Base interactions energy: -439.408 where: short stacking energy: -170.889 Base-Backbone interact. energy: -0.624 local terms energy: -150.046385 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -579.317711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.317711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480636 (E_RNA) where: Base-Base interactions energy: -435.730 where: short stacking energy: -165.849 Base-Backbone interact. energy: -0.002 local terms energy: -143.748620 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -48.434 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: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -584.020381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.020381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.208985 (E_RNA) where: Base-Base interactions energy: -431.613 where: short stacking energy: -162.042 Base-Backbone interact. energy: -0.042 local terms energy: -153.539904 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -575.673374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.673374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.197120 (E_RNA) where: Base-Base interactions energy: -430.610 where: short stacking energy: -168.802 Base-Backbone interact. energy: -0.262 local terms energy: -145.324852 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -49.091 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: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -561.461463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.787522 (E_RNA) where: Base-Base interactions energy: -421.315 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.001 local terms energy: -141.285770 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -537.958872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.958872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.016633 (E_RNA) where: Base-Base interactions energy: -407.702 where: short stacking energy: -156.083 Base-Backbone interact. energy: 0.459 local terms energy: -131.773459 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -47.287 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: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -617.176641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.176641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.369323 (E_RNA) where: Base-Base interactions energy: -449.658 where: short stacking energy: -170.060 Base-Backbone interact. energy: -0.010 local terms energy: -168.138471 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.875 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -608.653166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.653166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.776370 (E_RNA) where: Base-Base interactions energy: -446.528 where: short stacking energy: -172.917 Base-Backbone interact. energy: -0.042 local terms energy: -162.346956 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.123 (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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -608.864750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.864750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.182917 (E_RNA) where: Base-Base interactions energy: -449.526 where: short stacking energy: -174.620 Base-Backbone interact. energy: -0.166 local terms energy: -159.491050 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -592.524886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.524886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.889754 (E_RNA) where: Base-Base interactions energy: -436.915 where: short stacking energy: -165.199 Base-Backbone interact. energy: -0.129 local terms energy: -155.846547 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -589.391490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.391490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.576549 (E_RNA) where: Base-Base interactions energy: -435.786 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.002 local terms energy: -153.788207 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -584.953710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.641148 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -164.949 Base-Backbone interact. energy: -0.001 local terms energy: -156.636165 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -48.197 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: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -571.281194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.281194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.083132 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -160.803 Base-Backbone interact. energy: -0.001 local terms energy: -148.134316 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -561.135326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.135326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.649373 (E_RNA) where: Base-Base interactions energy: -414.255 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.002 local terms energy: -147.393190 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -46.115 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: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -539.828032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.828032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.263444 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -147.994 Base-Backbone interact. energy: -0.243 local terms energy: -141.204735 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -44.952 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: 10, replica: 3 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -544.416144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.416144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.052411 (E_RNA) where: Base-Base interactions energy: -408.051 where: short stacking energy: -151.731 Base-Backbone interact. energy: -0.132 local terms energy: -137.106657 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -613.686620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.686620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.830036 (E_RNA) where: Base-Base interactions energy: -452.610 where: short stacking energy: -174.401 Base-Backbone interact. energy: -0.002 local terms energy: -161.217955 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -27.248 tors. eta vs tors. theta energy: -50.752 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: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -601.139573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.139573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.315278 (E_RNA) where: Base-Base interactions energy: -437.690 where: short stacking energy: -166.590 Base-Backbone interact. energy: -0.001 local terms energy: -163.624724 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -51.312 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: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -600.336226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.336226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.660779 (E_RNA) where: Base-Base interactions energy: -439.804 where: short stacking energy: -165.614 Base-Backbone interact. energy: -0.001 local terms energy: -160.926703 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -595.329156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.126500 (E_RNA) where: Base-Base interactions energy: -434.126 where: short stacking energy: -165.875 Base-Backbone interact. energy: -0.123 local terms energy: -161.921030 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -51.585 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -576.935037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.935037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.189370 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.001 local terms energy: -149.924491 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -575.855681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.855681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.259353 (E_RNA) where: Base-Base interactions energy: -426.688 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.000 local terms energy: -151.548921 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -576.676726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.676726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.978532 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.122 local terms energy: -160.816073 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -50.037 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: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -564.358861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.358861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.733886 (E_RNA) where: Base-Base interactions energy: -420.082 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.159 local terms energy: -144.815962 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -46.907 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -555.198378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.198378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691765 (E_RNA) where: Base-Base interactions energy: -411.984 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.047 local terms energy: -143.660551 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -33.338 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -47.304 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: 10, replica: 3 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -556.786236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.786236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.230760 (E_RNA) where: Base-Base interactions energy: -416.879 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.001 local terms energy: -145.192726 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -617.229304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.229304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.280385 (E_RNA) where: Base-Base interactions energy: -449.751 where: short stacking energy: -171.739 Base-Backbone interact. energy: -0.001 local terms energy: -167.528431 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -49.238 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -608.986322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.986322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.293459 (E_RNA) where: Base-Base interactions energy: -449.539 where: short stacking energy: -171.648 Base-Backbone interact. energy: -0.285 local terms energy: -159.469397 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -597.998532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.998532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.420879 (E_RNA) where: Base-Base interactions energy: -435.433 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.042 local terms energy: -162.945592 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -50.016 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: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -595.682343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.682343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.112475 (E_RNA) where: Base-Base interactions energy: -433.968 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.002 local terms energy: -162.142841 where: bonds (distance) C4'-P energy: -31.960 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -49.964 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: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -601.163815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.163815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.251586 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.044 local terms energy: -162.553136 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -568.571358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.571358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.084543 (E_RNA) where: Base-Base interactions energy: -425.634 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.013 local terms energy: -145.101935 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -562.373092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.373092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.662819 (E_RNA) where: Base-Base interactions energy: -423.416 where: short stacking energy: -162.847 Base-Backbone interact. energy: -0.013 local terms energy: -139.234057 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -49.227 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -575.852014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.852014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.326438 (E_RNA) where: Base-Base interactions energy: -425.997 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.005 local terms energy: -150.324542 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -47.442 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: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -552.091568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.091568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.510204 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.047 local terms energy: -128.430827 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -550.104448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.104448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.475798 (E_RNA) where: Base-Base interactions energy: -410.023 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.009 local terms energy: -140.443928 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -48.156 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: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -616.228840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.228840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.355829 (E_RNA) where: Base-Base interactions energy: -447.208 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.001 local terms energy: -169.315878 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -608.984257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.984257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.197208 (E_RNA) where: Base-Base interactions energy: -451.645 where: short stacking energy: -176.922 Base-Backbone interact. energy: -0.048 local terms energy: -157.504398 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -49.506 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: 449 Temperature: 1.000000 Total energy: -601.687176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.687176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.904961 (E_RNA) where: Base-Base interactions energy: -439.074 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.122 local terms energy: -162.708884 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -44.803 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: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -596.336755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.336755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.500906 (E_RNA) where: Base-Base interactions energy: -445.058 where: short stacking energy: -174.368 Base-Backbone interact. energy: -0.000 local terms energy: -153.483305 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -588.116138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.116138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258608 (E_RNA) where: Base-Base interactions energy: -436.611 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.002 local terms energy: -151.645354 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -574.091414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.091414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.584040 (E_RNA) where: Base-Base interactions energy: -431.953 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.319 local terms energy: -142.312395 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -49.277 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: 449 Temperature: 1.200000 Total energy: -558.835924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.835924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.978287 (E_RNA) where: Base-Base interactions energy: -419.869 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.579 local terms energy: -138.530505 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -47.006 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: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -565.682757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.682757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.164098 (E_RNA) where: Base-Base interactions energy: -424.731 where: short stacking energy: -159.665 Base-Backbone interact. energy: -0.003 local terms energy: -141.430499 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -575.956922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.956922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.052885 (E_RNA) where: Base-Base interactions energy: -428.142 where: short stacking energy: -158.107 Base-Backbone interact. energy: -0.239 local terms energy: -147.671654 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -49.778 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: 10, replica: 8 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -557.217417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.217417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.560359 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -158.822 Base-Backbone interact. energy: -0.001 local terms energy: -148.344770 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -616.271824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.271824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.343884 (E_RNA) where: Base-Base interactions energy: -448.186 where: short stacking energy: -170.825 Base-Backbone interact. energy: -0.290 local terms energy: -167.867818 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -607.340001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.340001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.473873 (E_RNA) where: Base-Base interactions energy: -446.036 where: short stacking energy: -168.472 Base-Backbone interact. energy: -0.003 local terms energy: -161.434975 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -49.130 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: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -591.669389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.669389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.868278 (E_RNA) where: Base-Base interactions energy: -441.405 where: short stacking energy: -169.192 Base-Backbone interact. energy: 1.141 local terms energy: -151.603734 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -50.181 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: 450 Temperature: 1.050000 Total energy: -608.440500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.440500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.850071 (E_RNA) where: Base-Base interactions energy: -437.642 where: short stacking energy: -164.931 Base-Backbone interact. energy: -0.041 local terms energy: -171.167084 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -35.422 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.634 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: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -577.288613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.288613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.635002 (E_RNA) where: Base-Base interactions energy: -430.403 where: short stacking energy: -166.548 Base-Backbone interact. energy: -0.002 local terms energy: -147.229257 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -48.077 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: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -580.837901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.837901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.225781 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -159.354 Base-Backbone interact. energy: -0.000 local terms energy: -154.935740 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -554.476983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.476983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.912766 (E_RNA) where: Base-Base interactions energy: -407.498 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.002 local terms energy: -147.413209 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -48.024 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: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -550.616518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.616518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.839798 (E_RNA) where: Base-Base interactions energy: -413.617 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.413 local terms energy: -136.809829 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -44.411 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -561.461308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.445648 (E_RNA) where: Base-Base interactions energy: -418.262 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.002 local terms energy: -144.182064 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -566.675564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.675564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.109977 (E_RNA) where: Base-Base interactions energy: -433.198 where: short stacking energy: -166.695 Base-Backbone interact. energy: -0.002 local terms energy: -133.910197 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -623.611221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.611221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.758497 (E_RNA) where: Base-Base interactions energy: -456.405 where: short stacking energy: -172.503 Base-Backbone interact. energy: -0.003 local terms energy: -169.041441 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -603.557941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.557941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.671302 (E_RNA) where: Base-Base interactions energy: -450.270 where: short stacking energy: -172.486 Base-Backbone interact. energy: -0.003 local terms energy: -153.397689 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -602.833942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.833942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.001538 (E_RNA) where: Base-Base interactions energy: -440.748 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.333 local terms energy: -161.920404 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -52.286 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -590.135697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.135697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.420686 (E_RNA) where: Base-Base interactions energy: -441.278 where: short stacking energy: -176.032 Base-Backbone interact. energy: -0.296 local terms energy: -148.847335 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -48.848 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: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -585.697115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.697115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.927465 (E_RNA) where: Base-Base interactions energy: -429.006 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.001 local terms energy: -156.919801 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -28.404 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -50.823 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: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -579.915502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.915502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.340544 (E_RNA) where: Base-Base interactions energy: -436.194 where: short stacking energy: -165.961 Base-Backbone interact. energy: -0.655 local terms energy: -143.490825 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -44.407 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: 7, replica: 2 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -577.913728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.913728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.298294 (E_RNA) where: Base-Base interactions energy: -432.259 where: short stacking energy: -164.074 Base-Backbone interact. energy: -0.012 local terms energy: -146.027596 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -574.073087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.073087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.395950 (E_RNA) where: Base-Base interactions energy: -426.353 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.000 local terms energy: -148.042711 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -519.191141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.191141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.739043 (E_RNA) where: Base-Base interactions energy: -387.968 where: short stacking energy: -144.849 Base-Backbone interact. energy: -1.112 local terms energy: -130.659051 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -43.321 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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -563.445105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.445105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.033403 (E_RNA) where: Base-Base interactions energy: -421.163 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.001 local terms energy: -142.869658 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -25.300 tors. eta vs tors. theta energy: -48.696 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: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -622.036769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.036769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.204242 (E_RNA) where: Base-Base interactions energy: -452.325 where: short stacking energy: -173.013 Base-Backbone interact. energy: -0.001 local terms energy: -169.877978 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -53.200 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -607.060243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.060243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.238981 (E_RNA) where: Base-Base interactions energy: -449.880 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.031 local terms energy: -157.327943 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -609.439450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.439450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.852739 (E_RNA) where: Base-Base interactions energy: -444.563 where: short stacking energy: -167.406 Base-Backbone interact. energy: -0.001 local terms energy: -165.288664 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -50.927 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: 4, replica: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -605.225382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.225382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.505606 (E_RNA) where: Base-Base interactions energy: -443.225 where: short stacking energy: -172.015 Base-Backbone interact. energy: -0.000 local terms energy: -162.280015 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -592.492679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.492679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.736728 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.004 local terms energy: -168.084149 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -580.173542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.173542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.548652 (E_RNA) where: Base-Base interactions energy: -434.854 where: short stacking energy: -169.178 Base-Backbone interact. energy: -0.002 local terms energy: -145.692562 where: bonds (distance) C4'-P energy: -23.283 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -48.778 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -571.567810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.567810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.184812 (E_RNA) where: Base-Base interactions energy: -425.259 where: short stacking energy: -163.098 Base-Backbone interact. energy: -0.021 local terms energy: -146.905050 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -49.496 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: 8, replica: 2 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -558.974778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.974778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.296307 (E_RNA) where: Base-Base interactions energy: -409.189 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.022 local terms energy: -150.085846 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -46.912 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: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -570.351862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.351862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.988153 (E_RNA) where: Base-Base interactions energy: -422.272 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.003 local terms energy: -148.713450 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -531.473031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.473031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.817612 (E_RNA) where: Base-Base interactions energy: -401.267 where: short stacking energy: -150.933 Base-Backbone interact. energy: -0.009 local terms energy: -130.541409 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -44.341 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: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -610.957542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.957542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.081274 (E_RNA) where: Base-Base interactions energy: -450.041 where: short stacking energy: -172.719 Base-Backbone interact. energy: -0.318 local terms energy: -160.721890 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.261 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: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -611.934976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.934976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.189290 (E_RNA) where: Base-Base interactions energy: -454.014 where: short stacking energy: -171.943 Base-Backbone interact. energy: -0.294 local terms energy: -157.881345 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.370 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: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -607.485179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.485179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.693906 (E_RNA) where: Base-Base interactions energy: -442.180 where: short stacking energy: -169.973 Base-Backbone interact. energy: -0.000 local terms energy: -165.513933 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.857 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: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -597.538489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.538489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.143514 (E_RNA) where: Base-Base interactions energy: -442.277 where: short stacking energy: -169.611 Base-Backbone interact. energy: -0.002 local terms energy: -155.864645 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -45.672 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: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -578.449448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.449448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.825691 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -156.677 Base-Backbone interact. energy: -0.003 local terms energy: -156.759188 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -47.437 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -580.070047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.070047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.813611 (E_RNA) where: Base-Base interactions energy: -436.826 where: short stacking energy: -165.925 Base-Backbone interact. energy: -0.041 local terms energy: -143.945870 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -569.213363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.213363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.299968 (E_RNA) where: Base-Base interactions energy: -421.392 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.000 local terms energy: -147.907447 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -47.933 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: 8, replica: 9 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -578.084077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.084077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.361392 (E_RNA) where: Base-Base interactions energy: -426.484 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.043 local terms energy: -151.834012 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -50.318 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: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -546.672959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.672959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.922087 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.297 local terms energy: -130.697878 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -46.621 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: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -510.919068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.919068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.074246 (E_RNA) where: Base-Base interactions energy: -384.198 where: short stacking energy: -141.368 Base-Backbone interact. energy: -0.029 local terms energy: -127.194137 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -617.869042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.869042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.107104 (E_RNA) where: Base-Base interactions energy: -451.519 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.005 local terms energy: -166.582863 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -49.913 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: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -606.240381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.240381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.509613 (E_RNA) where: Base-Base interactions energy: -440.571 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.003 local terms energy: -165.935700 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.629 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: 454 Temperature: 1.000000 Total energy: -602.046293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.046293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.073622 (E_RNA) where: Base-Base interactions energy: -446.781 where: short stacking energy: -170.400 Base-Backbone interact. energy: -0.001 local terms energy: -155.408425 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -25.639 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -600.491963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.491963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.855636 (E_RNA) where: Base-Base interactions energy: -450.912 where: short stacking energy: -171.989 Base-Backbone interact. energy: -0.156 local terms energy: -151.751541 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -582.718368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.718368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.030394 (E_RNA) where: Base-Base interactions energy: -428.816 where: short stacking energy: -162.482 Base-Backbone interact. energy: -0.043 local terms energy: -154.171797 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.383 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: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -581.346201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.346201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.620636 (E_RNA) where: Base-Base interactions energy: -434.767 where: short stacking energy: -162.520 Base-Backbone interact. energy: -0.001 local terms energy: -146.853257 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -47.090 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: 454 Temperature: 1.200000 Total energy: -578.457867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.457867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.871355 (E_RNA) where: Base-Base interactions energy: -428.701 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.002 local terms energy: -150.168833 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -48.887 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: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -563.389439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.389439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.576677 (E_RNA) where: Base-Base interactions energy: -426.320 where: short stacking energy: -164.669 Base-Backbone interact. energy: -0.239 local terms energy: -137.135121 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -549.270703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.270703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.416976 (E_RNA) where: Base-Base interactions energy: -421.338 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.323 local terms energy: -127.756359 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -494.816530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.816530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.845919 (E_RNA) where: Base-Base interactions energy: -368.833 where: short stacking energy: -133.855 Base-Backbone interact. energy: 0.176 local terms energy: -130.188960 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 4.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -619.231809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.231809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.436672 (E_RNA) where: Base-Base interactions energy: -454.095 where: short stacking energy: -176.358 Base-Backbone interact. energy: -0.000 local terms energy: -165.341038 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -46.820 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: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -607.321247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.321247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.636143 (E_RNA) where: Base-Base interactions energy: -449.775 where: short stacking energy: -174.191 Base-Backbone interact. energy: -0.001 local terms energy: -157.860588 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -48.456 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: 455 Temperature: 1.000000 Total energy: -602.114392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.114392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.277423 (E_RNA) where: Base-Base interactions energy: -442.715 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.157 local terms energy: -159.614671 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -598.670906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.670906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.077402 (E_RNA) where: Base-Base interactions energy: -452.341 where: short stacking energy: -173.516 Base-Backbone interact. energy: -0.282 local terms energy: -146.453920 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -48.807 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: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -601.521435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.521435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.730900 (E_RNA) where: Base-Base interactions energy: -439.078 where: short stacking energy: -168.791 Base-Backbone interact. energy: -0.124 local terms energy: -162.528859 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -51.389 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -586.963579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.963579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.135285 (E_RNA) where: Base-Base interactions energy: -425.083 where: short stacking energy: -163.403 Base-Backbone interact. energy: -0.173 local terms energy: -161.879849 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.496 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: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -570.502939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.502939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.738917 (E_RNA) where: Base-Base interactions energy: -435.143 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.001 local terms energy: -135.595153 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -565.703748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.703748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.924889 (E_RNA) where: Base-Base interactions energy: -429.728 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.003 local terms energy: -136.193676 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -47.264 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: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -546.569637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.569637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.909334 (E_RNA) where: Base-Base interactions energy: -412.817 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.003 local terms energy: -135.236529 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -525.648911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.648911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.464441 (E_RNA) where: Base-Base interactions energy: -382.546 where: short stacking energy: -134.982 Base-Backbone interact. energy: -0.008 local terms energy: -143.910337 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -616.048185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.048185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.415638 (E_RNA) where: Base-Base interactions energy: -448.022 where: short stacking energy: -169.794 Base-Backbone interact. energy: -0.001 local terms energy: -168.393000 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -614.020909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.020909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.073204 (E_RNA) where: Base-Base interactions energy: -444.839 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.043 local terms energy: -169.191813 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -28.142 tors. eta vs tors. theta energy: -51.691 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: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -601.367332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.367332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.606124 (E_RNA) where: Base-Base interactions energy: -453.861 where: short stacking energy: -173.262 Base-Backbone interact. energy: -0.001 local terms energy: -147.744299 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -47.549 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: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -591.862980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.862980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.089963 (E_RNA) where: Base-Base interactions energy: -439.069 where: short stacking energy: -166.470 Base-Backbone interact. energy: -0.001 local terms energy: -153.311790 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.320 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -574.860432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.860432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.963275 (E_RNA) where: Base-Base interactions energy: -439.687 where: short stacking energy: -162.332 Base-Backbone interact. energy: -0.002 local terms energy: -135.274131 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -27.090 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -571.569357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.569357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.873394 (E_RNA) where: Base-Base interactions energy: -430.097 where: short stacking energy: -161.610 Base-Backbone interact. energy: -0.002 local terms energy: -143.122367 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -553.337107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.337107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.578311 (E_RNA) where: Base-Base interactions energy: -412.682 where: short stacking energy: -152.850 Base-Backbone interact. energy: -0.291 local terms energy: -140.605561 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -44.192 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -566.329714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.329714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.644271 (E_RNA) where: Base-Base interactions energy: -428.422 where: short stacking energy: -162.155 Base-Backbone interact. energy: -0.001 local terms energy: -138.221560 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -554.900037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.900037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.387436 (E_RNA) where: Base-Base interactions energy: -403.782 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.003 local terms energy: -152.726824 where: bonds (distance) C4'-P energy: -29.295 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -529.634080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.634080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.052446 (E_RNA) where: Base-Base interactions energy: -398.602 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.072 local terms energy: -131.378433 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -41.349 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: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -614.780448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.780448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.937528 (E_RNA) where: Base-Base interactions energy: -453.865 where: short stacking energy: -172.195 Base-Backbone interact. energy: -0.002 local terms energy: -161.072636 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -49.560 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -610.783822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.783822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.968051 (E_RNA) where: Base-Base interactions energy: -445.623 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.042 local terms energy: -165.303212 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -610.749317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.749317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.017198 (E_RNA) where: Base-Base interactions energy: -443.878 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.044 local terms energy: -167.094750 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -26.541 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: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -600.195043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.195043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.663404 (E_RNA) where: Base-Base interactions energy: -441.607 where: short stacking energy: -173.257 Base-Backbone interact. energy: -0.156 local terms energy: -158.900872 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -51.861 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: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -579.684201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.684201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.968664 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.321 local terms energy: -154.476980 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -571.652150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.652150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.339845 (E_RNA) where: Base-Base interactions energy: -415.610 where: short stacking energy: -161.497 Base-Backbone interact. energy: -0.004 local terms energy: -156.726059 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.265 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: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -564.506465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.506465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.900016 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -160.727 Base-Backbone interact. energy: -0.032 local terms energy: -139.535700 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -566.761461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.761461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.914182 (E_RNA) where: Base-Base interactions energy: -431.271 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.001 local terms energy: -135.641774 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -550.461033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.461033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.983736 (E_RNA) where: Base-Base interactions energy: -397.375 where: short stacking energy: -144.152 Base-Backbone interact. energy: -0.298 local terms energy: -153.310527 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.680 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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -527.508769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.508769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.186410 (E_RNA) where: Base-Base interactions energy: -380.799 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.005 local terms energy: -147.381898 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -43.527 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: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -614.570967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.570967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.596577 (E_RNA) where: Base-Base interactions energy: -448.916 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.001 local terms energy: -165.679442 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -608.736285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.736285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.781337 (E_RNA) where: Base-Base interactions energy: -446.062 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.046 local terms energy: -162.891107 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -601.627963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.012120 (E_RNA) where: Base-Base interactions energy: -434.008 where: short stacking energy: -169.382 Base-Backbone interact. energy: -0.001 local terms energy: -168.003517 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.250 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: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -602.770109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.770109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.061699 (E_RNA) where: Base-Base interactions energy: -443.170 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.043 local terms energy: -159.849190 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -48.670 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: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -574.594097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.594097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.965085 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -161.252 Base-Backbone interact. energy: -0.001 local terms energy: -153.489911 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -46.268 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: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -578.291994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.291994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.704874 (E_RNA) where: Base-Base interactions energy: -425.219 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.046 local terms energy: -153.440518 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -50.047 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: 7, replica: 2 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -575.957240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.432390 (E_RNA) where: Base-Base interactions energy: -426.446 where: short stacking energy: -159.542 Base-Backbone interact. energy: -0.592 local terms energy: -149.394500 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -49.248 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: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -567.309045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.309045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.693455 (E_RNA) where: Base-Base interactions energy: -422.163 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.001 local terms energy: -145.529765 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -48.141 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: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -546.615518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.615518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.045699 (E_RNA) where: Base-Base interactions energy: -412.772 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.002 local terms energy: -134.271661 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -44.971 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: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -511.682449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.682449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.895560 (E_RNA) where: Base-Base interactions energy: -396.546 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.760 local terms energy: -114.590401 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -617.569962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.569962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.801231 (E_RNA) where: Base-Base interactions energy: -442.135 where: short stacking energy: -171.933 Base-Backbone interact. energy: -1.223 local terms energy: -174.443324 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -52.571 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: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -618.440958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.440958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.659210 (E_RNA) where: Base-Base interactions energy: -450.741 where: short stacking energy: -174.229 Base-Backbone interact. energy: -0.000 local terms energy: -167.918001 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -49.531 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: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -604.044176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.044176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.465678 (E_RNA) where: Base-Base interactions energy: -441.142 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.002 local terms energy: -163.321759 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.429 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: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -597.615745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.615745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.775997 (E_RNA) where: Base-Base interactions energy: -442.277 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.279 local terms energy: -155.219206 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -603.213240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.213240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.408860 (E_RNA) where: Base-Base interactions energy: -450.239 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.001 local terms energy: -153.169335 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -577.332573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.332573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.525023 (E_RNA) where: Base-Base interactions energy: -425.995 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.008 local terms energy: -151.522516 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -52.658 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -574.396395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.396395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.839177 (E_RNA) where: Base-Base interactions energy: -422.856 where: short stacking energy: -161.827 Base-Backbone interact. energy: -0.008 local terms energy: -151.974954 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -561.111961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.111961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.450775 (E_RNA) where: Base-Base interactions energy: -412.783 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.467 local terms energy: -148.477259 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -49.099 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -559.495429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.936735 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.331 local terms energy: -150.803047 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -543.443599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.443599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.039601 (E_RNA) where: Base-Base interactions energy: -406.615 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.058 local terms energy: -137.365816 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -47.525 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -617.556575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.556575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.772204 (E_RNA) where: Base-Base interactions energy: -457.152 where: short stacking energy: -179.580 Base-Backbone interact. energy: -0.157 local terms energy: -160.463587 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -51.025 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -609.616864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.616864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.814340 (E_RNA) where: Base-Base interactions energy: -446.138 where: short stacking energy: -172.542 Base-Backbone interact. energy: -0.001 local terms energy: -163.675621 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -49.327 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: 460 Temperature: 1.000000 Total energy: -598.300285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.300285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.396374 (E_RNA) where: Base-Base interactions energy: -450.500 where: short stacking energy: -171.289 Base-Backbone interact. energy: -0.002 local terms energy: -147.894516 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -27.817 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -601.307476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.307476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.649453 (E_RNA) where: Base-Base interactions energy: -434.636 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.001 local terms energy: -167.012246 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -48.873 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: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -595.896877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.896877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.233991 (E_RNA) where: Base-Base interactions energy: -440.687 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.157 local terms energy: -155.389544 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.615 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: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -590.515874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.515874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.927398 (E_RNA) where: Base-Base interactions energy: -427.355 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.000 local terms energy: -163.572321 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -51.045 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: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -579.080299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.080299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.402595 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -165.516 Base-Backbone interact. energy: -0.114 local terms energy: -153.733442 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -557.481887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.481887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.849910 (E_RNA) where: Base-Base interactions energy: -425.462 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.006 local terms energy: -132.382298 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -45.614 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: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -547.774669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.774669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.118198 (E_RNA) where: Base-Base interactions energy: -410.636 where: short stacking energy: -146.965 Base-Backbone interact. energy: -0.535 local terms energy: -136.947625 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -545.261793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.261793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.597585 (E_RNA) where: Base-Base interactions energy: -402.394 where: short stacking energy: -149.642 Base-Backbone interact. energy: -0.014 local terms energy: -143.189721 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -48.054 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -613.436996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.436996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.684032 (E_RNA) where: Base-Base interactions energy: -444.961 where: short stacking energy: -173.594 Base-Backbone interact. energy: -0.001 local terms energy: -169.394194 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -28.934 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -605.998860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.998860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.471377 (E_RNA) where: Base-Base interactions energy: -445.578 where: short stacking energy: -170.534 Base-Backbone interact. energy: -0.006 local terms energy: -160.887324 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -49.788 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: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -605.293183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.293183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.552132 (E_RNA) where: Base-Base interactions energy: -448.506 where: short stacking energy: -171.229 Base-Backbone interact. energy: -0.000 local terms energy: -157.045214 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.227 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: 461 Temperature: 1.050000 Total energy: -593.789181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.789181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.171184 (E_RNA) where: Base-Base interactions energy: -435.696 where: short stacking energy: -168.544 Base-Backbone interact. energy: -0.007 local terms energy: -158.468411 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -49.085 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: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -586.777589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.777589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.192579 (E_RNA) where: Base-Base interactions energy: -431.847 where: short stacking energy: -164.610 Base-Backbone interact. energy: -0.001 local terms energy: -155.344588 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -48.874 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: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -585.141128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.141128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.457946 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.015 local terms energy: -157.380503 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -52.135 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -577.556295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990475 (E_RNA) where: Base-Base interactions energy: -437.356 where: short stacking energy: -171.122 Base-Backbone interact. energy: -0.001 local terms energy: -140.632561 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -49.037 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: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -565.321887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.321887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.499074 (E_RNA) where: Base-Base interactions energy: -427.015 where: short stacking energy: -169.879 Base-Backbone interact. energy: -0.002 local terms energy: -139.481615 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -49.438 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: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -555.970582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.970582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.104643 (E_RNA) where: Base-Base interactions energy: -411.929 where: short stacking energy: -157.177 Base-Backbone interact. energy: -0.005 local terms energy: -144.170746 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -548.843074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.843074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.727956 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -157.057 Base-Backbone interact. energy: -0.002 local terms energy: -134.368413 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -44.780 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: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -611.223131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.223131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.536575 (E_RNA) where: Base-Base interactions energy: -443.547 where: short stacking energy: -173.173 Base-Backbone interact. energy: -0.005 local terms energy: -167.984251 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -49.873 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: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -606.847747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.847747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.386459 (E_RNA) where: Base-Base interactions energy: -446.683 where: short stacking energy: -174.266 Base-Backbone interact. energy: -0.001 local terms energy: -161.206022 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -603.309524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.309524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.457104 (E_RNA) where: Base-Base interactions energy: -446.659 where: short stacking energy: -169.829 Base-Backbone interact. energy: -0.001 local terms energy: -156.797243 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -49.250 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: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -588.186813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.186813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.373803 (E_RNA) where: Base-Base interactions energy: -439.018 where: short stacking energy: -169.029 Base-Backbone interact. energy: 1.111 local terms energy: -150.467035 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -594.547729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.547729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.882481 (E_RNA) where: Base-Base interactions energy: -441.566 where: short stacking energy: -170.160 Base-Backbone interact. energy: -0.002 local terms energy: -153.314052 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -581.593091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.593091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.790928 (E_RNA) where: Base-Base interactions energy: -430.048 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.005 local terms energy: -151.737235 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -586.367608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.367608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.523260 (E_RNA) where: Base-Base interactions energy: -427.935 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.216 local terms energy: -158.372119 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -561.139017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.139017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.331692 (E_RNA) where: Base-Base interactions energy: -426.909 where: short stacking energy: -162.092 Base-Backbone interact. energy: 0.198 local terms energy: -134.620595 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -552.371755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.371755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.163567 (E_RNA) where: Base-Base interactions energy: -425.054 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.001 local terms energy: -128.108406 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -48.418 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -538.898879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.898879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.553845 (E_RNA) where: Base-Base interactions energy: -395.600 where: short stacking energy: -153.073 Base-Backbone interact. energy: -0.242 local terms energy: -143.711593 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -46.509 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: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -612.515379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.515379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.769674 (E_RNA) where: Base-Base interactions energy: -443.656 where: short stacking energy: -167.751 Base-Backbone interact. energy: -0.001 local terms energy: -169.112713 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -51.310 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: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -611.695472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.695472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.957925 (E_RNA) where: Base-Base interactions energy: -453.594 where: short stacking energy: -175.214 Base-Backbone interact. energy: -0.000 local terms energy: -158.363509 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -48.367 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: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -605.171635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.171635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.824161 (E_RNA) where: Base-Base interactions energy: -441.618 where: short stacking energy: -174.268 Base-Backbone interact. energy: -0.001 local terms energy: -165.147177 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -588.850180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.850180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.380503 (E_RNA) where: Base-Base interactions energy: -429.513 where: short stacking energy: -164.694 Base-Backbone interact. energy: -0.006 local terms energy: -159.860962 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -46.893 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: 463 Temperature: 1.100000 Total energy: -597.516787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.516787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.606176 (E_RNA) where: Base-Base interactions energy: -436.858 where: short stacking energy: -170.533 Base-Backbone interact. energy: 1.447 local terms energy: -162.195542 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -587.869895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.869895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.299253 (E_RNA) where: Base-Base interactions energy: -427.613 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.158 local terms energy: -160.527549 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -49.119 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: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -575.816976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.816976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.220186 (E_RNA) where: Base-Base interactions energy: -419.850 where: short stacking energy: -168.179 Base-Backbone interact. energy: -0.001 local terms energy: -156.735015 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -568.109786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.109786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.189029 (E_RNA) where: Base-Base interactions energy: -427.789 where: short stacking energy: -166.253 Base-Backbone interact. energy: -0.001 local terms energy: -140.398683 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -552.257578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.257578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.472879 (E_RNA) where: Base-Base interactions energy: -419.737 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.004 local terms energy: -132.731529 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -49.808 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: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -531.855775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.855775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.970050 (E_RNA) where: Base-Base interactions energy: -401.191 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.774 local terms energy: -130.859101 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -615.719313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.719313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.889945 (E_RNA) where: Base-Base interactions energy: -451.799 where: short stacking energy: -166.905 Base-Backbone interact. energy: -0.001 local terms energy: -164.090325 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -609.488860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.488860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.558333 (E_RNA) where: Base-Base interactions energy: -449.679 where: short stacking energy: -171.676 Base-Backbone interact. energy: -0.000 local terms energy: -160.125684 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -601.431810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.431810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.631634 (E_RNA) where: Base-Base interactions energy: -441.817 where: short stacking energy: -170.012 Base-Backbone interact. energy: -0.001 local terms energy: -159.813699 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -51.459 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: 10 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -594.738330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.738330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.029507 (E_RNA) where: Base-Base interactions energy: -433.758 where: short stacking energy: -168.746 Base-Backbone interact. energy: -0.131 local terms energy: -161.140628 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -48.802 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: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -591.655519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.655519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.003862 (E_RNA) where: Base-Base interactions energy: -433.058 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.041 local terms energy: -159.594150 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -51.757 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -577.617754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.617754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.233454 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.002 local terms energy: -153.004306 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -50.598 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: 9 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -574.985760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.985760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.451241 (E_RNA) where: Base-Base interactions energy: -435.667 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.000 local terms energy: -139.784032 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -50.072 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: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -558.933002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.933002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.119241 (E_RNA) where: Base-Base interactions energy: -428.066 where: short stacking energy: -165.720 Base-Backbone interact. energy: -0.001 local terms energy: -131.052904 where: bonds (distance) C4'-P energy: -11.421 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -545.447474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.447474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.988689 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -156.286 Base-Backbone interact. energy: -0.490 local terms energy: -139.745956 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -555.308918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.308918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.865502 (E_RNA) where: Base-Base interactions energy: -411.383 where: short stacking energy: -151.587 Base-Backbone interact. energy: -0.060 local terms energy: -144.422051 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -48.472 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: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -611.418233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.418233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.741685 (E_RNA) where: Base-Base interactions energy: -445.929 where: short stacking energy: -174.796 Base-Backbone interact. energy: -0.042 local terms energy: -165.770007 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -50.495 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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -605.857939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.067423 (E_RNA) where: Base-Base interactions energy: -447.028 where: short stacking energy: -171.127 Base-Backbone interact. energy: -0.000 local terms energy: -159.039482 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -599.491269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.491269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.692359 (E_RNA) where: Base-Base interactions energy: -441.958 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.290 local terms energy: -158.938030 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -605.827858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.827858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.223755 (E_RNA) where: Base-Base interactions energy: -439.324 where: short stacking energy: -169.791 Base-Backbone interact. energy: -0.473 local terms energy: -166.425886 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -51.781 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: 465 Temperature: 1.100000 Total energy: -589.644510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.644510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.950218 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.003 local terms energy: -161.892019 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -49.938 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: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -577.035875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.035875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132550 (E_RNA) where: Base-Base interactions energy: -433.208 where: short stacking energy: -164.403 Base-Backbone interact. energy: -0.001 local terms energy: -143.923569 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -47.584 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: 465 Temperature: 1.200000 Total energy: -572.690819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.690819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.212881 (E_RNA) where: Base-Base interactions energy: -421.511 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.026 local terms energy: -151.675289 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -50.225 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: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -566.344563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.344563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.642701 (E_RNA) where: Base-Base interactions energy: -411.557 where: short stacking energy: -158.412 Base-Backbone interact. energy: -0.697 local terms energy: -154.388948 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -47.147 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: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -546.542706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.542706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.028387 (E_RNA) where: Base-Base interactions energy: -401.058 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.239 local terms energy: -146.425323 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -539.294885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.294885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.821225 (E_RNA) where: Base-Base interactions energy: -404.979 where: short stacking energy: -153.067 Base-Backbone interact. energy: -0.001 local terms energy: -136.101599 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -40.758 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -612.406668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.406668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.860090 (E_RNA) where: Base-Base interactions energy: -446.313 where: short stacking energy: -169.833 Base-Backbone interact. energy: -0.122 local terms energy: -166.653965 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -618.045484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.045484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.141564 (E_RNA) where: Base-Base interactions energy: -449.110 where: short stacking energy: -171.098 Base-Backbone interact. energy: -0.283 local terms energy: -168.748935 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -51.674 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: 466 Temperature: 1.000000 Total energy: -601.785355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.785355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.866921 (E_RNA) where: Base-Base interactions energy: -439.207 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.002 local terms energy: -163.176046 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -588.925929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.925929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.849154 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.123 local terms energy: -159.881539 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -577.466948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.466948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.667276 (E_RNA) where: Base-Base interactions energy: -433.744 where: short stacking energy: -162.059 Base-Backbone interact. energy: -0.002 local terms energy: -143.921014 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -570.159529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.415395 (E_RNA) where: Base-Base interactions energy: -437.323 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.001 local terms energy: -133.091839 where: bonds (distance) C4'-P energy: -8.435 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -47.644 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: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -573.054057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.054057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153915 (E_RNA) where: Base-Base interactions energy: -428.809 where: short stacking energy: -163.255 Base-Backbone interact. energy: -0.415 local terms energy: -145.209758 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -573.912596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.912596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.204618 (E_RNA) where: Base-Base interactions energy: -420.831 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.004 local terms energy: -153.369878 where: bonds (distance) C4'-P energy: -34.088 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -548.657805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.657805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.996142 (E_RNA) where: Base-Base interactions energy: -407.692 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.032 local terms energy: -141.279128 where: bonds (distance) C4'-P energy: -26.158 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -529.431822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.431822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.618178 (E_RNA) where: Base-Base interactions energy: -410.519 where: short stacking energy: -155.478 Base-Backbone interact. energy: 0.581 local terms energy: -119.680535 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -608.104996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.104996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.461535 (E_RNA) where: Base-Base interactions energy: -444.251 where: short stacking energy: -169.446 Base-Backbone interact. energy: -0.000 local terms energy: -164.210782 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -50.774 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: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -600.571267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.571267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.098286 (E_RNA) where: Base-Base interactions energy: -446.929 where: short stacking energy: -170.188 Base-Backbone interact. energy: -0.004 local terms energy: -154.479454 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -605.282520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.282520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.396977 (E_RNA) where: Base-Base interactions energy: -443.775 where: short stacking energy: -175.072 Base-Backbone interact. energy: -0.320 local terms energy: -161.301455 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -50.834 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: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -589.014939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.014939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.089460 (E_RNA) where: Base-Base interactions energy: -441.765 where: short stacking energy: -168.677 Base-Backbone interact. energy: -0.214 local terms energy: -147.110067 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -584.288119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.490393 (E_RNA) where: Base-Base interactions energy: -437.706 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.002 local terms energy: -148.449527 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -48.155 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -583.760554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.760554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.883178 (E_RNA) where: Base-Base interactions energy: -439.077 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.124 local terms energy: -144.682472 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -569.335876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.335876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.782408 (E_RNA) where: Base-Base interactions energy: -419.986 where: short stacking energy: -162.282 Base-Backbone interact. energy: 0.093 local terms energy: -149.888740 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -49.228 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: 2 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -569.429274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.429274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.774100 (E_RNA) where: Base-Base interactions energy: -411.948 where: short stacking energy: -149.679 Base-Backbone interact. energy: -0.144 local terms energy: -157.682468 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -46.315 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: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -537.479132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.479132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.919883 (E_RNA) where: Base-Base interactions energy: -418.208 where: short stacking energy: -156.551 Base-Backbone interact. energy: -0.599 local terms energy: -119.112850 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -520.937851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.937851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.664003 (E_RNA) where: Base-Base interactions energy: -391.416 where: short stacking energy: -148.815 Base-Backbone interact. energy: -0.323 local terms energy: -130.145300 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.726 (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: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -616.256555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.256555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.612736 (E_RNA) where: Base-Base interactions energy: -451.226 where: short stacking energy: -178.893 Base-Backbone interact. energy: -0.000 local terms energy: -165.386941 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -51.955 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -597.988121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.988121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178671 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -167.689 Base-Backbone interact. energy: -0.042 local terms energy: -159.410336 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -603.126495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.126495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.280495 (E_RNA) where: Base-Base interactions energy: -438.232 where: short stacking energy: -167.456 Base-Backbone interact. energy: -0.000 local terms energy: -165.048350 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -51.504 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: 8 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -596.587973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.587973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.894127 (E_RNA) where: Base-Base interactions energy: -446.564 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.239 local terms energy: -150.091659 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -48.320 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: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -591.340440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.340440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.026257 (E_RNA) where: Base-Base interactions energy: -437.949 where: short stacking energy: -169.970 Base-Backbone interact. energy: -0.001 local terms energy: -154.581968 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -579.678889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.678889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.003286 (E_RNA) where: Base-Base interactions energy: -428.267 where: short stacking energy: -164.520 Base-Backbone interact. energy: -0.000 local terms energy: -155.758584 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -574.399523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.399523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830876 (E_RNA) where: Base-Base interactions energy: -431.676 where: short stacking energy: -166.693 Base-Backbone interact. energy: -0.293 local terms energy: -142.862370 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -47.083 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: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -563.641746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.641746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.111402 (E_RNA) where: Base-Base interactions energy: -425.652 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.050 local terms energy: -138.408527 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -47.354 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: 468 Temperature: 1.300000 Total energy: -553.162735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.162735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.568317 (E_RNA) where: Base-Base interactions energy: -425.072 where: short stacking energy: -159.872 Base-Backbone interact. energy: 0.922 local terms energy: -129.419224 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -48.581 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: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -542.432695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.432695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.777855 (E_RNA) where: Base-Base interactions energy: -401.103 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.852 local terms energy: -140.851879 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -616.927498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.927498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.076905 (E_RNA) where: Base-Base interactions energy: -455.711 where: short stacking energy: -171.494 Base-Backbone interact. energy: -0.001 local terms energy: -161.364987 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -50.399 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: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -598.587777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.587777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.963516 (E_RNA) where: Base-Base interactions energy: -433.289 where: short stacking energy: -163.608 Base-Backbone interact. energy: -0.006 local terms energy: -165.668951 where: bonds (distance) C4'-P energy: -30.045 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -51.203 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: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -599.993272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.993272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.069488 (E_RNA) where: Base-Base interactions energy: -442.526 where: short stacking energy: -166.550 Base-Backbone interact. energy: -0.044 local terms energy: -158.159624 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -592.453236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.453236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859920 (E_RNA) where: Base-Base interactions energy: -429.718 where: short stacking energy: -162.660 Base-Backbone interact. energy: -0.001 local terms energy: -163.140633 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -50.730 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: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -585.161123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.161123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723278 (E_RNA) where: Base-Base interactions energy: -439.550 where: short stacking energy: -170.911 Base-Backbone interact. energy: -0.043 local terms energy: -146.129474 where: bonds (distance) C4'-P energy: -22.572 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -48.615 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: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -579.188000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.188000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.503049 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -167.211 Base-Backbone interact. energy: -0.126 local terms energy: -151.127430 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -49.202 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: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -572.648496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.882027 (E_RNA) where: Base-Base interactions energy: -437.222 where: short stacking energy: -159.859 Base-Backbone interact. energy: -0.001 local terms energy: -139.616361 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.958 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -559.650978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.650978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.089628 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.016 local terms energy: -143.301614 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -48.336 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: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -555.618288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.618288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.190681 (E_RNA) where: Base-Base interactions energy: -420.205 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.007 local terms energy: -135.977784 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -50.391 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: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -540.073980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.073980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.436340 (E_RNA) where: Base-Base interactions energy: -414.834 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.005 local terms energy: -126.132115 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -612.518777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.518777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.854654 (E_RNA) where: Base-Base interactions energy: -444.576 where: short stacking energy: -170.230 Base-Backbone interact. energy: -0.066 local terms energy: -168.213329 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -49.504 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -612.485466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.485466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.652971 (E_RNA) where: Base-Base interactions energy: -447.985 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.240 local terms energy: -164.428492 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -51.493 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: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -600.201419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.201419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.292724 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -171.018 Base-Backbone interact. energy: -0.126 local terms energy: -160.364272 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -50.444 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: 470 Temperature: 1.050000 Total energy: -585.042405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.042405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.408907 (E_RNA) where: Base-Base interactions energy: -438.343 where: short stacking energy: -175.259 Base-Backbone interact. energy: -0.004 local terms energy: -149.581683 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -593.314685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.314685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596529 (E_RNA) where: Base-Base interactions energy: -433.333 where: short stacking energy: -166.000 Base-Backbone interact. energy: 0.099 local terms energy: -160.362810 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -50.184 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: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -581.013423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.013423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.336649 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -151.919520 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.937 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: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -563.946092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.599840 (E_RNA) where: Base-Base interactions energy: -423.049 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.003 local terms energy: -141.547477 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -50.433 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: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -568.883639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.883639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.716076 (E_RNA) where: Base-Base interactions energy: -423.156 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.001 local terms energy: -146.663080 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -559.511159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.511159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.699661 (E_RNA) where: Base-Base interactions energy: -415.830 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.006 local terms energy: -143.863403 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -47.777 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: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -530.318174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.318174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.560836 (E_RNA) where: Base-Base interactions energy: -390.969 where: short stacking energy: -142.858 Base-Backbone interact. energy: -0.023 local terms energy: -140.569187 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -601.774862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.774862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.979929 (E_RNA) where: Base-Base interactions energy: -447.615 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.001 local terms energy: -154.364269 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -49.443 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -610.454899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.454899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.652067 (E_RNA) where: Base-Base interactions energy: -449.896 where: short stacking energy: -174.499 Base-Backbone interact. energy: -0.001 local terms energy: -160.755634 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -28.747 tors. eta vs tors. theta energy: -50.185 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: 471 Temperature: 1.000000 Total energy: -604.462829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.462829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.610642 (E_RNA) where: Base-Base interactions energy: -443.015 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.239 local terms energy: -161.355931 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -50.343 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -591.883095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.883095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.231528 (E_RNA) where: Base-Base interactions energy: -437.491 where: short stacking energy: -168.732 Base-Backbone interact. energy: -0.003 local terms energy: -154.737361 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.651 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: 3 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -583.761756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.761756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.322132 (E_RNA) where: Base-Base interactions energy: -439.938 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.004 local terms energy: -146.895946 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -575.627581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.947437 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -169.549 Base-Backbone interact. energy: -0.281 local terms energy: -144.393118 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -586.142086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.142086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.586871 (E_RNA) where: Base-Base interactions energy: -434.100 where: short stacking energy: -168.096 Base-Backbone interact. energy: -0.213 local terms energy: -152.273422 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -48.045 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: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -565.840142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990281 (E_RNA) where: Base-Base interactions energy: -437.835 where: short stacking energy: -165.510 Base-Backbone interact. energy: -0.004 local terms energy: -128.151609 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -562.928761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.928761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.261184 (E_RNA) where: Base-Base interactions energy: -421.890 where: short stacking energy: -162.953 Base-Backbone interact. energy: -0.127 local terms energy: -141.244021 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -50.237 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: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -530.698687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.698687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.357354 (E_RNA) where: Base-Base interactions energy: -392.455 where: short stacking energy: -150.723 Base-Backbone interact. energy: -0.007 local terms energy: -138.895356 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -621.790808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.790808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.067382 (E_RNA) where: Base-Base interactions energy: -449.371 where: short stacking energy: -175.566 Base-Backbone interact. energy: -0.001 local terms energy: -172.695189 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -52.985 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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -608.189894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.189894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.335345 (E_RNA) where: Base-Base interactions energy: -456.184 where: short stacking energy: -178.737 Base-Backbone interact. energy: -0.001 local terms energy: -152.150777 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -48.149 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: 472 Temperature: 1.000000 Total energy: -605.235894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.235894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.376881 (E_RNA) where: Base-Base interactions energy: -445.777 where: short stacking energy: -168.619 Base-Backbone interact. energy: -0.019 local terms energy: -159.580022 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -49.749 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: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -592.307798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.307798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.408426 (E_RNA) where: Base-Base interactions energy: -446.868 where: short stacking energy: -168.987 Base-Backbone interact. energy: -0.003 local terms energy: -145.537736 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -47.049 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: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -592.879305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.879305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.088568 (E_RNA) where: Base-Base interactions energy: -427.368 where: short stacking energy: -166.973 Base-Backbone interact. energy: -0.001 local terms energy: -165.719217 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -577.986168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.986168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.483854 (E_RNA) where: Base-Base interactions energy: -433.967 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.212 local terms energy: -144.305233 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -50.951 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: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -567.882366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.882366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.502093 (E_RNA) where: Base-Base interactions energy: -428.005 where: short stacking energy: -158.702 Base-Backbone interact. energy: -0.126 local terms energy: -140.371335 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -49.017 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: 8, replica: 5 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -557.610251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.610251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.894111 (E_RNA) where: Base-Base interactions energy: -427.803 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.001 local terms energy: -130.090989 where: bonds (distance) C4'-P energy: -9.437 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -48.737 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: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -572.742447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.742447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.513456 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.004 local terms energy: -148.303224 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -48.762 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: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -534.153008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.153008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.196210 (E_RNA) where: Base-Base interactions energy: -398.434 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.004 local terms energy: -136.758844 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -46.014 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: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -619.276006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.276006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.594494 (E_RNA) where: Base-Base interactions energy: -459.633 where: short stacking energy: -173.726 Base-Backbone interact. energy: -0.042 local terms energy: -159.919130 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -49.168 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: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -611.716399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.716399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.848246 (E_RNA) where: Base-Base interactions energy: -449.443 where: short stacking energy: -173.906 Base-Backbone interact. energy: -0.168 local terms energy: -162.358182 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -51.483 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -604.662790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.662790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.794450 (E_RNA) where: Base-Base interactions energy: -449.890 where: short stacking energy: -172.995 Base-Backbone interact. energy: -0.001 local terms energy: -155.065232 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -47.757 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -598.704884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.704884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.922712 (E_RNA) where: Base-Base interactions energy: -446.073 where: short stacking energy: -169.114 Base-Backbone interact. energy: -0.003 local terms energy: -152.847610 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -580.701861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.701861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.240073 (E_RNA) where: Base-Base interactions energy: -429.906 where: short stacking energy: -160.710 Base-Backbone interact. energy: -0.064 local terms energy: -151.269980 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -50.700 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: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -574.746558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.746558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.016986 (E_RNA) where: Base-Base interactions energy: -429.656 where: short stacking energy: -157.564 Base-Backbone interact. energy: -0.414 local terms energy: -144.947390 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -566.360718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.360718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.766018 (E_RNA) where: Base-Base interactions energy: -418.751 where: short stacking energy: -152.710 Base-Backbone interact. energy: -0.076 local terms energy: -147.938922 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -48.325 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: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -575.563108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.563108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.250755 (E_RNA) where: Base-Base interactions energy: -425.506 where: short stacking energy: -157.659 Base-Backbone interact. energy: -0.413 local terms energy: -150.656044 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.688 (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: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -559.324009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.324009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.001732 (E_RNA) where: Base-Base interactions energy: -415.966 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.001 local terms energy: -144.034154 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.083 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: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -533.281275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.281275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.735041 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.002 local terms energy: -122.427075 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -45.578 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: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -620.153442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.153442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.627266 (E_RNA) where: Base-Base interactions energy: -460.276 where: short stacking energy: -175.426 Base-Backbone interact. energy: -0.001 local terms energy: -160.480297 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -618.436720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.436720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.770365 (E_RNA) where: Base-Base interactions energy: -452.477 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.004 local terms energy: -166.289728 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -51.017 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: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -602.718947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.718947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.353167 (E_RNA) where: Base-Base interactions energy: -442.913 where: short stacking energy: -174.961 Base-Backbone interact. energy: -0.291 local terms energy: -161.524202 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -49.823 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -597.610889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.610889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.686061 (E_RNA) where: Base-Base interactions energy: -442.146 where: short stacking energy: -167.003 Base-Backbone interact. energy: -0.041 local terms energy: -155.628248 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -590.088304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.088304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.284285 (E_RNA) where: Base-Base interactions energy: -436.058 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.001 local terms energy: -154.225009 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -582.086758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.086758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379736 (E_RNA) where: Base-Base interactions energy: -433.571 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.022 local terms energy: -148.787274 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -567.762195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.762195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.398088 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.003 local terms energy: -144.705243 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -565.033930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.033930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.792209 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -168.032 Base-Backbone interact. energy: -0.002 local terms energy: -140.676365 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -49.348 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: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -564.591642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.591642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.826579 (E_RNA) where: Base-Base interactions energy: -421.667 where: short stacking energy: -154.722 Base-Backbone interact. energy: -0.240 local terms energy: -142.919180 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -554.112060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.112060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.504493 (E_RNA) where: Base-Base interactions energy: -400.751 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.001 local terms energy: -153.753096 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -45.409 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -611.581392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.581392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.693819 (E_RNA) where: Base-Base interactions energy: -445.204 where: short stacking energy: -169.838 Base-Backbone interact. energy: -0.019 local terms energy: -166.471357 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -614.340210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.340210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.432336 (E_RNA) where: Base-Base interactions energy: -448.603 where: short stacking energy: -175.504 Base-Backbone interact. energy: -0.004 local terms energy: -165.824923 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -50.310 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: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -603.469782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.469782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.718581 (E_RNA) where: Base-Base interactions energy: -444.748 where: short stacking energy: -172.024 Base-Backbone interact. energy: -0.007 local terms energy: -162.848220 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -599.059118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.059118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.158709 (E_RNA) where: Base-Base interactions energy: -441.221 where: short stacking energy: -174.068 Base-Backbone interact. energy: -0.003 local terms energy: -157.934475 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -51.722 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: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -593.145701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.145701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529162 (E_RNA) where: Base-Base interactions energy: -438.427 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.023 local terms energy: -155.079677 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -50.960 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: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -577.250646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.250646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.386726 (E_RNA) where: Base-Base interactions energy: -427.985 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.006 local terms energy: -149.395916 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -48.193 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: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -568.855815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.855815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.009974 (E_RNA) where: Base-Base interactions energy: -427.318 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.016 local terms energy: -141.675508 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -563.998418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.998418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.741651 (E_RNA) where: Base-Base interactions energy: -430.880 where: short stacking energy: -161.996 Base-Backbone interact. energy: -0.125 local terms energy: -133.736650 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -44.883 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: 9, replica: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -557.052396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.052396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.260941 (E_RNA) where: Base-Base interactions energy: -414.076 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.291 local terms energy: -142.893718 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -557.334780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.334780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.374645 (E_RNA) where: Base-Base interactions energy: -416.227 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.001 local terms energy: -142.201107 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -47.561 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -616.117537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.117537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.357895 (E_RNA) where: Base-Base interactions energy: -453.188 where: short stacking energy: -176.340 Base-Backbone interact. energy: -0.002 local terms energy: -163.168172 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -51.227 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: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -596.694114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.694114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.893025 (E_RNA) where: Base-Base interactions energy: -438.635 where: short stacking energy: -164.095 Base-Backbone interact. energy: -0.016 local terms energy: -159.746980 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -610.772739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.772739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.150737 (E_RNA) where: Base-Base interactions energy: -448.264 where: short stacking energy: -172.364 Base-Backbone interact. energy: -0.001 local terms energy: -162.885829 where: bonds (distance) C4'-P energy: -22.394 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -52.166 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: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -598.588824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.588824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.851236 (E_RNA) where: Base-Base interactions energy: -447.572 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.158 local terms energy: -151.751999 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -587.610984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.901953 (E_RNA) where: Base-Base interactions energy: -433.688 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.004 local terms energy: -154.209565 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -587.220922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.220922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.938806 (E_RNA) where: Base-Base interactions energy: -428.654 where: short stacking energy: -163.127 Base-Backbone interact. energy: -0.041 local terms energy: -159.550304 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -569.474652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.474652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.740033 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.009 local terms energy: -143.305437 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -559.959525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.959525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.320039 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -153.439 Base-Backbone interact. energy: -0.002 local terms energy: -146.113598 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -555.960773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.960773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.233042 (E_RNA) where: Base-Base interactions energy: -414.790 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.004 local terms energy: -141.438471 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -536.359455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.359455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.774484 (E_RNA) where: Base-Base interactions energy: -412.888 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.048 local terms energy: -123.837678 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -612.971506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.971506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.267558 (E_RNA) where: Base-Base interactions energy: -453.531 where: short stacking energy: -177.559 Base-Backbone interact. energy: -0.008 local terms energy: -159.727854 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -50.226 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: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -610.582119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.582119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.856449 (E_RNA) where: Base-Base interactions energy: -445.804 where: short stacking energy: -173.568 Base-Backbone interact. energy: -0.244 local terms energy: -164.808361 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -50.311 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: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -604.044115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.044115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.190588 (E_RNA) where: Base-Base interactions energy: -444.025 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.722 local terms energy: -159.443503 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -598.648464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.648464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.888732 (E_RNA) where: Base-Base interactions energy: -437.729 where: short stacking energy: -168.542 Base-Backbone interact. energy: -0.002 local terms energy: -161.435709 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.592 tors. eta vs tors. theta energy: -49.790 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -597.608463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.608463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.742230 (E_RNA) where: Base-Base interactions energy: -440.579 where: short stacking energy: -169.121 Base-Backbone interact. energy: -0.201 local terms energy: -156.962478 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -50.353 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: 477 Temperature: 1.150000 Total energy: -587.867938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.867938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.249614 (E_RNA) where: Base-Base interactions energy: -436.908 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.001 local terms energy: -151.340444 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.678 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -580.050545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.050545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.345713 (E_RNA) where: Base-Base interactions energy: -433.034 where: short stacking energy: -164.699 Base-Backbone interact. energy: -0.177 local terms energy: -147.134335 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -48.193 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: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -564.946125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.946125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.504326 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -161.070 Base-Backbone interact. energy: -0.712 local terms energy: -137.540704 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -48.526 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: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -563.107191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.107191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.907048 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.026 local terms energy: -147.136940 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -518.731622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.731622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.496964 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.003 local terms energy: -121.882566 where: bonds (distance) C4'-P energy: -11.684 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -44.039 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: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -618.878513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.878513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.117922 (E_RNA) where: Base-Base interactions energy: -454.431 where: short stacking energy: -176.233 Base-Backbone interact. energy: -0.001 local terms energy: -164.686380 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -50.013 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: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -611.763786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.763786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.004929 (E_RNA) where: Base-Base interactions energy: -449.294 where: short stacking energy: -175.067 Base-Backbone interact. energy: -0.001 local terms energy: -162.709607 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -51.186 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: 3, replica: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -607.741905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.741905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.169894 (E_RNA) where: Base-Base interactions energy: -440.090 where: short stacking energy: -172.141 Base-Backbone interact. energy: -0.126 local terms energy: -167.953495 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -52.746 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -597.237632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.237632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.550188 (E_RNA) where: Base-Base interactions energy: -431.637 where: short stacking energy: -171.511 Base-Backbone interact. energy: -0.180 local terms energy: -165.733041 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -50.978 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: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -588.667504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.667504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.714860 (E_RNA) where: Base-Base interactions energy: -439.546 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.010 local terms energy: -149.289050 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -585.843503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.843503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.633123 (E_RNA) where: Base-Base interactions energy: -428.378 where: short stacking energy: -167.271 Base-Backbone interact. energy: -0.017 local terms energy: -158.238142 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -48.521 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: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -576.661512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.661512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.027171 (E_RNA) where: Base-Base interactions energy: -433.356 where: short stacking energy: -168.576 Base-Backbone interact. energy: -0.002 local terms energy: -143.669461 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -47.737 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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -567.212351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.212351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892906 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -163.219 Base-Backbone interact. energy: -0.020 local terms energy: -142.691736 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -560.695047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.695047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.873283 (E_RNA) where: Base-Base interactions energy: -421.674 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.046 local terms energy: -139.153136 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -47.154 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -555.045314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.045314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.279375 (E_RNA) where: Base-Base interactions energy: -400.079 where: short stacking energy: -148.315 Base-Backbone interact. energy: -0.016 local terms energy: -155.183775 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -614.679642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.679642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.176866 (E_RNA) where: Base-Base interactions energy: -449.058 where: short stacking energy: -172.928 Base-Backbone interact. energy: -0.001 local terms energy: -166.118038 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -51.863 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: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -610.944432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.944432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.211679 (E_RNA) where: Base-Base interactions energy: -449.861 where: short stacking energy: -172.308 Base-Backbone interact. energy: -0.001 local terms energy: -161.349181 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -48.278 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: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -605.499642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.499642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.956951 (E_RNA) where: Base-Base interactions energy: -451.417 where: short stacking energy: -177.446 Base-Backbone interact. energy: -0.002 local terms energy: -154.538132 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -49.395 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: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -600.382229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.382229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.881876 (E_RNA) where: Base-Base interactions energy: -441.365 where: short stacking energy: -167.718 Base-Backbone interact. energy: -0.001 local terms energy: -159.516032 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -49.736 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: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -586.593406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.593406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.719291 (E_RNA) where: Base-Base interactions energy: -428.138 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.149 local terms energy: -158.431777 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.283 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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -579.911778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.911778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.432130 (E_RNA) where: Base-Base interactions energy: -425.389 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.000 local terms energy: -155.042402 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -49.546 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: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -583.375605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.375605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.637812 (E_RNA) where: Base-Base interactions energy: -440.024 where: short stacking energy: -168.173 Base-Backbone interact. energy: -0.001 local terms energy: -143.612907 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -49.017 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -564.641781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.641781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.611510 (E_RNA) where: Base-Base interactions energy: -411.926 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.007 local terms energy: -153.678551 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -559.461155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.461155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.857569 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -155.085 Base-Backbone interact. energy: 0.149 local terms energy: -146.223286 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -566.282915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.282915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892709 (E_RNA) where: Base-Base interactions energy: -415.307 where: short stacking energy: -158.757 Base-Backbone interact. energy: -0.127 local terms energy: -151.458965 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -47.989 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) out arg RESULTS//1/H184-d9f431d7_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -616.563629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.563629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.719028 (E_RNA) where: Base-Base interactions energy: -445.578 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.008 local terms energy: -171.132894 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -601.609474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.609474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.708237 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -169.384 Base-Backbone interact. energy: -0.041 local terms energy: -166.074621 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -604.393877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.393877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.562816 (E_RNA) where: Base-Base interactions energy: -440.204 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.018 local terms energy: -164.341336 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -601.348227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.348227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.698687 (E_RNA) where: Base-Base interactions energy: -440.310 where: short stacking energy: -167.920 Base-Backbone interact. energy: -0.002 local terms energy: -161.386244 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -49.787 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: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -587.092555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.092555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.262124 (E_RNA) where: Base-Base interactions energy: -434.549 where: short stacking energy: -166.011 Base-Backbone interact. energy: -0.002 local terms energy: -152.710755 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -580.397458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.397458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.641183 (E_RNA) where: Base-Base interactions energy: -426.342 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.001 local terms energy: -154.297931 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -580.010213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.010213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185632 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -169.227 Base-Backbone interact. energy: -0.001 local terms energy: -143.843343 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -570.845911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970652 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.009 local terms energy: -155.692236 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.781 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: 9, replica: 2 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -553.689074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.689074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.232450 (E_RNA) where: Base-Base interactions energy: -419.294 where: short stacking energy: -159.521 Base-Backbone interact. energy: -0.300 local terms energy: -134.638767 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -46.702 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: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -546.768837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.768837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.213612 (E_RNA) where: Base-Base interactions energy: -415.406 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.001 local terms energy: -131.822537 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -616.838236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.838236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.914076 (E_RNA) where: Base-Base interactions energy: -458.161 where: short stacking energy: -176.864 Base-Backbone interact. energy: -0.006 local terms energy: -158.746619 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -47.866 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: 8 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -609.564413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.564413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.930683 (E_RNA) where: Base-Base interactions energy: -440.110 where: short stacking energy: -167.771 Base-Backbone interact. energy: -0.001 local terms energy: -169.819089 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -50.128 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: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -596.946501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.946501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.253207 (E_RNA) where: Base-Base interactions energy: -447.691 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.005 local terms energy: -149.557967 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.454 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: 6 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -593.788848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.788848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.039125 (E_RNA) where: Base-Base interactions energy: -438.177 where: short stacking energy: -165.975 Base-Backbone interact. energy: -0.001 local terms energy: -155.860353 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -49.652 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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -592.163340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.163340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.756670 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -164.192 Base-Backbone interact. energy: -0.018 local terms energy: -156.432551 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -51.146 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: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -580.118964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.357713 (E_RNA) where: Base-Base interactions energy: -441.223 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.003 local terms energy: -139.132090 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -12.308 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -584.142280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.142280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.685424 (E_RNA) where: Base-Base interactions energy: -434.394 where: short stacking energy: -166.273 Base-Backbone interact. energy: -0.486 local terms energy: -149.805948 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -49.360 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: 8, replica: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -565.453414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.453414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.743228 (E_RNA) where: Base-Base interactions energy: -423.072 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.004 local terms energy: -142.666495 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -561.363860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.699734 (E_RNA) where: Base-Base interactions energy: -409.836 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.124 local terms energy: -151.740008 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.498 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: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -543.215903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.215903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.133770 (E_RNA) where: Base-Base interactions energy: -411.866 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.599 local terms energy: -131.668965 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE